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Ce6Te5S

Alexandria ALEX

Alex-ID: agm003676783 · Space group: C2/m (#12)

Basic Information

Formula
Ce6Te5S
Alex-ID
agm003676783
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.15
ų
Cell a
7.6148
Å
Cell b
7.6622
Å
Cell c
7.6505
Å
α angle
59.95
°
β angle
80.36
°
γ angle
70.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Te5S
Ce
6.00 · 50.0%
Te
5.00 · 41.7%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-1.5064
eV/atom
Corrected total energy
-73.5157
eV
Raw total energy
-72.8522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
41.6760
Total magnetisation
6.4823
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

CeTe CeS

Computed at

2022-04-10 04:45:30.877376

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: agm003676783).

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 agm003676783
data_agm003676783
_cell_length_a     7.61478
_cell_length_b     7.66216
_cell_length_c     7.65049
_cell_angle_alpha  59.94952
_cell_angle_beta   80.36353
_cell_angle_gamma  70.47107
_cell_volume       364.14627
_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 0.77074 0.07471 0.30776 1.00000
  Ce2 Ce 0.22926 0.61753 0.30776 1.00000
  Ce3 Ce 0.24240 0.22479 1.00000 1.00000
  Ce4 Ce 0.75760 0.77521 0.00000 1.00000
  Ce5 Ce 0.77074 0.38247 0.69224 1.00000
  Ce6 Ce 0.22926 0.92529 0.69224 1.00000
  Te1 Te 0.50000 0.17859 0.64283 1.00000
  Te2 Te 1.00000 0.33645 0.32711 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
  Te4 Te 0.00000 0.66355 0.67289 1.00000
  Te5 Te 0.50000 0.82141 0.35717 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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