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CeTaS3

Alexandria ALEX

Alex-ID: agm003717606 · Space group: C2/m (#12)

Basic Information

Formula
CeTaS3
Alex-ID
agm003717606
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.50
ų
Cell a
3.6220
Å
Cell b
7.3210
Å
Cell c
8.0493
Å
α angle
93.02
°
β angle
90.00
°
γ angle
104.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTaS3
Ce
2.00 · 20.0%
Ta
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-1.8677
eV/atom
Corrected total energy
-79.0142
eV
Raw total energy
-75.0335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
10.4957
Total magnetisation
1.3369
μB

Additional Information

Prototype ID

ABC3_1312_spg12

Decomposition

Ta5S8 Ce2S3 Ta3S2

Computed at

2022-05-02 04:42:01.792880

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: agm003717606).

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 agm003717606
data_agm003717606
_cell_length_a     3.62196
_cell_length_b     7.32101
_cell_length_c     8.04933
_cell_angle_alpha  93.02106
_cell_angle_beta   90.00000
_cell_angle_gamma  104.32179
_cell_volume       206.49969
_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
  Ce1 Ce 0.60541 0.21083 0.39701 1.00000
  Ce2 Ce 0.39458 0.78915 0.60298 1.00000
  Ta1 Ta 0.79670 0.59339 0.12440 1.00000
  Ta2 Ta 0.20329 0.40659 0.87558 1.00000
  S1 S 0.94612 0.89224 0.33148 1.00000
  S2 S 0.05387 0.10774 0.66852 1.00000
  S3 S 0.37413 0.74825 0.96799 1.00000
  S4 S 0.62586 0.25172 0.03200 1.00000
  S5 S 0.25011 0.50023 0.32880 1.00000
  S6 S 0.74987 0.49975 0.67119 1.00000
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