CaTa3S8
Alexandria ALEXAlex-ID: agm071552489 · Space group: P4_332 (#212)
Basic Information
Formula
CaTa3S8
Alex-ID
agm071552489
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,135.51
ų
Cell a
10.4327
Å
Cell b
10.4327
Å
Cell c
10.4327
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CaTa3S8
Ca
4.00 · 8.3%
Ta
12.00 · 25.0%
S
32.00 · 66.7%
Energy & Stability
Energy above hull
0.0824
eV/atom
Formation energy
-1.5149
eV/atom
Corrected total energy
-355.0343
eV
Raw total energy
-333.8036
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.6354
Total magnetisation
0.0041
μB
Additional Information
Prototype ID
AB3C8_882_spg212
Decomposition
TaS2 TaS3 CaS
Computed at
2024-09-12 20:41:12.705493
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: agm071552489).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071552489
data_agm071552489
_cell_length_a 10.43269
_cell_length_b 10.43269
_cell_length_c 10.43269
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1135.50558
_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 0.62500 0.62500 0.62500 1.00000
Ca2 Ca 0.87500 0.37500 0.12500 1.00000
Ca3 Ca 0.37500 0.12500 0.87500 1.00000
Ca4 Ca 0.12500 0.87500 0.37500 1.00000
Ta1 Ta 0.12500 0.60610 0.64390 1.00000
Ta2 Ta 0.37500 0.39390 0.14390 1.00000
Ta3 Ta 0.87500 0.10610 0.85610 1.00000
Ta4 Ta 0.62500 0.89390 0.35610 1.00000
Ta5 Ta 0.64390 0.12500 0.60610 1.00000
Ta6 Ta 0.14390 0.37500 0.39390 1.00000
Ta7 Ta 0.85610 0.87500 0.10610 1.00000
Ta8 Ta 0.35610 0.62500 0.89390 1.00000
Ta9 Ta 0.60610 0.64390 0.12500 1.00000
Ta10 Ta 0.39390 0.14390 0.37500 1.00000
Ta11 Ta 0.10610 0.85610 0.87500 1.00000
Ta12 Ta 0.89390 0.35610 0.62500 1.00000
S1 S 0.38474 0.38474 0.38474 1.00000
S2 S 0.11526 0.61526 0.88474 1.00000
S3 S 0.61526 0.88474 0.11526 1.00000
S4 S 0.88474 0.11526 0.61526 1.00000
S5 S 0.63474 0.13474 0.36526 1.00000
S6 S 0.86526 0.86526 0.86526 1.00000
S7 S 0.13474 0.36526 0.63474 1.00000
S8 S 0.36526 0.63474 0.13474 1.00000
S9 S 0.10907 0.08715 0.85829 1.00000
S10 S 0.39093 0.91285 0.35829 1.00000
S11 S 0.89093 0.58715 0.64171 1.00000
S12 S 0.60907 0.41285 0.14171 1.00000
S13 S 0.85829 0.10907 0.08715 1.00000
S14 S 0.35829 0.39093 0.91285 1.00000
S15 S 0.64171 0.89093 0.58715 1.00000
S16 S 0.14171 0.60907 0.41285 1.00000
S17 S 0.08715 0.85829 0.10907 1.00000
S18 S 0.91285 0.35829 0.39093 1.00000
S19 S 0.58715 0.64171 0.89093 1.00000
S20 S 0.41285 0.14171 0.60907 1.00000
S21 S 0.33715 0.85907 0.89171 1.00000
S22 S 0.16285 0.14093 0.39171 1.00000
S23 S 0.83715 0.64093 0.10829 1.00000
S24 S 0.66285 0.35907 0.60829 1.00000
S25 S 0.35907 0.60829 0.66285 1.00000
S26 S 0.64093 0.10829 0.83715 1.00000
S27 S 0.14093 0.39171 0.16285 1.00000
S28 S 0.85907 0.89171 0.33715 1.00000
S29 S 0.10829 0.83715 0.64093 1.00000
S30 S 0.60829 0.66285 0.35907 1.00000
S31 S 0.89171 0.33715 0.85907 1.00000
S32 S 0.39171 0.16285 0.14093 1.00000
