As analogues of two-dimensional
(2D) layered materials, searching
for one-dimensional (1D) van der Waals wired materials as 1D Lego
blocks for integration and device applications has been pursued. Motivated
by the recently synthesized atomic wires of molybdenum chalcogenide,
here we explored the structures and stability of 66 atomic wires of
3d, 4d, and 5d transition metal chalcogenides in the M
6
X
6
stoichiometry (M = transition metal, X = chalcogen).
After high-throughput first-principles calculations, 53 unprecedented
and experimentally feasible M
6
X
6
wires have
been identified. Diverse functionalities are found in these 1D materials,
including semiconductors, metals, and ferromagnets with high Young’s
modulus and large fracture strain. Notably, six kinds of M
6
X
6
wires are robust ferromagnets with Curie temperatures
up to 700 K, which can be further elevated under axial strains. Moreover,
these M
6
X
6
atomic wires possess high stability
and resistance to oxidation, humidity, and aggregation; both merits
are desirable for device applications. This large family of 1D materials
with definite structures and rich properties allows atomically precise
integration for flexible electronics and spintronics.