The fourth version of the program package WinCSD is multi-purpose computer software for crystallographic calculations using single-crystal and powder X-ray and neutron diffraction data. The software environment and the graphical user interface are built using the platform of the Microsoft. NET Framework, which grants independence from changing Windows operating systems and allows for transferring to other operating systems. Graphic applications use the three-dimensional OpenGL graphics language. WinCSD covers the complete spectrum of crystallographic calculations, including powder diffraction pattern deconvolution, crystal structure solution and refinement in 3 + d space, refinement of the multipole model and electron density studies from diffraction data, and graphical representation of crystallographic information

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We report on results of electrical resistivity and structural investigations on the cubic modification of FeGe under high pressure. The long-wavelength helical order (T C 280 K) is suppressed at a critical pressure p c 19 GPa. An anomaly at T X p and strong deviations from a Fermi-liquid behavior in a wide pressure range above p c suggest that the suppression of T C disagrees with the standard notion of a quantum critical phase transition. The metallic ground state persisting at high pressure can be described by band-structure calculations if zero-point motion is included. The shortest FeGe interatomic distance display discontinuous changes in the pressure dependence close to the T C p phase line.

A new monoclinic phase (m2) of ternary diamond-like compound Cu2SnSe3 was synthesized by reaction of the elements at 850 K. The crystal structure of m2-Cu2SnSe3 was determined through electron diffraction tomography and refined by full-profile techniques using synchrotron X-ray powder diffraction data (space group Cc, a = 6.9714(2) Å, b = 12.0787(5) Å, c = 13.3935(5) Å, β = 99.865(5)°, Z = 8). Thermal analysis and annealing experiments suggest that m2-Cu2SnSe3 is a low-temperature phase, while the high-temperature phase has a cubic crystal structure. According to quantum chemical calculations, m2-Cu2SnSe3 is a narrow-gap semiconductor. A study of the chemical bonding, applying the electron localizability approach, reveals covalent polar Cu-Se and Sn-Se interactions in the crystal structure. Thermoelectric properties were measured on a specimen consolidated using spark plasma sintering (SPS), confirming the semiconducting character. The thermoelectric figure of merit ZT reaches a maximum value of 0.33 at 650 K.

We report single crystal growth of the series of CeT Al 3 compounds with T = Cu, Ag, Au, Pd and Pt by means of optical float zoning. High crystalline quality was confirmed in a thorough characterization process. With the exception of CeAgAl 3 , all compounds crystallize in the non-centrosymmetric tetragonal BaNiSn 3 structure (space group: I4mm, No. 107), whereas CeAgAl 3 adopts the related orthorhombic PbSbO 2 Cl structure (Cmcm, No. 63). An attempt to grow CeNiAl 3 resulted in the composition CeNi 2 Al 5 . Low temperature resistivity measurements down to ∼0.1 K did not reveal evidence suggestive of magnetic order in CePtAl 3 and CePdAl 3 . In contrast, CeAuAl 3 , CeCuAl 3 and CeAgAl 3 display signatures of magnetic transitions at 1.3 K, 2.1 K and 3.2 K, respectively. This is consistent with previous reports of antiferromagnetic order in CeAuAl 3 , and CeCuAl 3 as well as ferromagnetism in CeAgAl 3 , respectively.