New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design

Belsky, A.; Hellenbrandt, Mariette; Karen, V.L.; Luksch, Peter

doi:10.1107/s0108768102006948

Cited by 1,242 publications

(1,008 citation statements)

References 8 publications

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“…21 The initial input structure for all the alkali halides were obtained from the Inorganic Crystal Structure Database (ICSD). 22 These structures were then relaxed using the conjugated gradient (CG) method, with force tolerance of 0.02 eV Å -1 . During the relaxation of the structure, no restrictions were imposed on the symmetry of the cell, volume of the cell or the position of atoms inside the cell.…”

Section: Theory and Computationmentioning

confidence: 99%

Electronic structure, lattice energies and Born exponents for alkali halides from first principles

2012

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First principles calculations based on DFT have been performed on crystals of halides (X = F, Cl, Br and I) of alkali metals (M = Li, Na, K, Rb and Cs). The calculated lattice energies (U0) are in good agreement with the experimental lattice enthalpies. A new exact formalism is proposed to determine the Born exponent (n) for ionic solids. The values of the Born exponent calculated through this ab-initio technique is in good agreement with previous empirically derived results. Band Structure calculations reveal that these compounds are wide-gap insulators that explains their optical transparency. Projected density of states (PDOS) calculations reveal that alkali halides with small cations and large anions, have small band gaps due to charge transfer from X → M. This explains the onset of covalency in ionic solids, which is popularly known as the Fajans Rule

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Section: Theory and Computationmentioning

confidence: 99%

Electronic structure, lattice energies and Born exponents for alkali halides from first principles

2012

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“…However, often the combination of both methods obtains the best results, covering major and minor phases. When possible, several commercial reference databases (Bergerhoff and Brown, 1987;Belsky et al, 2002;Villars et al, 2002Villars et al, , 2004Downs and Hall-Wallace, 2003;Gražulis et al, 2009Gražulis et al, , 2012; ICDD) plus own user databases can be combined for one search-match task.…”

Section: Introductionmentioning

confidence: 99%

The HighScore suite

Degen¹,

Sadki²,

Bron³

et al. 2014

Powder Diffr.

985

534

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HighScore with the Plus option (HighScore Plus) is the commercial powder diffraction analysis software from PANalytical. It has been in constant development over the last 13 years and has evolved into a very complete and mature product. In this paper, we present a brief overview of the suite focusing on the latest additions and its user-friendliness. The introduction briefly touches some basic ideas behind HighScore and the Plus option.

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“…Traditionally, these repositories have been limited in scope to crystal structures of measured compounds (acting analogously to the Protein Data Bank [16] for biology), and include efforts such as the Inorganic Crystal Structure Database (ICSD) [17] and Pauling File [18]. More recent efforts, such as AFLOWlib [19] and others [20,21,22,23,24], typically include additional property data (generally computed) but do not currently have a contribution framework.…”

Section: Related Workmentioning

confidence: 99%

User applications driven by the community contribution framework MPContribs in the Materials Project

Huck

Gunter

Cholia

et al. 2015

Concurrency and Computation

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SUMMARYThis work discusses how the MPContribs framework in the Materials Project (MP) allows user-contributed data to be shown and analyzed alongside the core MP database. The Materials Project is a searchable database of electronic structure properties of over 65,000 bulk solid materials that is accessible through a web-based science-gateway. We describe the motivation for enabling user contributions to the materials data and present the framework's features and challenges in the context of two real applications. These use-cases illustrate how scientific collaborations can build applications with their own "user-contributed" data using MPContribs. The Nanoporous Materials Explorer application provides a unique search interface to a novel dataset of hundreds of thousands of materials, each with tables of user-contributed values related to material adsorption and density at varying temperature and pressure. The Unified Theoretical and Experimental xray Spectroscopy application discusses a full workflow for the association, dissemination and combined analyses of experimental data from the Advanced Light Source with MP's theoretical core data, using MPContribs tools for data formatting, management and exploration. The capabilities being developed for these collaborations are serving as the model for how new materials data can be incorporated into the Materials Project website with minimal staff overhead while giving powerful tools for data search and display to the user community.

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New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design

Cited by 1,242 publications

References 8 publications

Electronic structure, lattice energies and Born exponents for alkali halides from first principles

Electronic structure, lattice energies and Born exponents for alkali halides from first principles

The HighScore suite

User applications driven by the community contribution framework MPContribs in the Materials Project

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