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Ca(TaS2)2

Alexandria ALEX

Alex-ID: agm005919366 · Space group: C2 (#5)

Basic Information

Formula
Ca(TaS2)2
Alex-ID
agm005919366
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
294.97
ų
Cell a
7.1071
Å
Cell b
7.1071
Å
Cell c
7.5013
Å
α angle
116.83
°
β angle
108.43
°
γ angle
100.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(TaS2)2
Ca
2.00 · 14.3%
Ta
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2393
eV/atom
Formation energy
-1.5096
eV/atom
Corrected total energy
-105.5683
eV
Raw total energy
-100.2606
eV

Electronic Structure

Indirect band gap
0.1271
eV
Direct band gap
0.2699
eV
DOS at Fermi level
0.8381
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1316_spg74

Decomposition

Ta5S8 Ta3S2 CaS

Computed at

2023-10-16 07:57:57

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005919366).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005919366
data_agm005919366
_cell_length_a     7.10709
_cell_length_b     7.10714
_cell_length_c     7.50134
_cell_angle_alpha  116.83114
_cell_angle_beta   108.43422
_cell_angle_gamma  100.94351
_cell_volume       294.97096
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.21718 0.71718 0.50000 1.00000
  Ca2 Ca 0.12908 0.12908 1.00000 1.00000
  Ta1 Ta 0.61422 0.37282 0.71582 1.00000
  Ta2 Ta 0.65699 0.89841 0.28418 1.00000
  Ta3 Ta 0.69030 0.36343 0.34245 1.00000
  Ta4 Ta 0.02096 0.34783 0.65754 1.00000
  S1 S 0.91668 0.14392 0.25685 1.00000
  S2 S 0.42851 0.56091 0.27299 1.00000
  S3 S 0.88706 0.65983 0.74315 1.00000
  S4 S 0.77169 0.08829 0.68930 1.00000
  S5 S 0.39898 0.08237 0.31069 1.00000
  S6 S 0.28792 0.15552 0.72701 1.00000
  S7 S 0.41417 0.64909 0.83284 1.00000
  S8 S 0.81624 0.58132 0.16716 1.00000
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