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Ce6Te3Se2S

Alexandria ALEX

Alex-ID: agm041908894 · Space group: C2/m (#12)

Basic Information

Formula
Ce6Te3Se2S
Alex-ID
agm041908894
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.64
ų
Cell a
9.6918
Å
Cell b
9.6918
Å
Cell c
8.7071
Å
α angle
75.84
°
β angle
104.16
°
γ angle
154.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Te3Se2S
Ce
6.00 · 50.0%
Te
3.00 · 25.0%
Se
2.00 · 16.7%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-1.6702
eV/atom
Corrected total energy
-76.1793
eV
Raw total energy
-75.5159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
38.9522
Total magnetisation
6.2371
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CeSe CeTe CeS

Computed at

2025-01-25 09:27:55

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: agm041908894).

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 agm041908894
data_agm041908894
_cell_length_a     9.69177
_cell_length_b     9.69177
_cell_length_c     8.70713
_cell_angle_alpha  75.84281
_cell_angle_beta   104.15719
_cell_angle_gamma  154.51708
_cell_volume       340.63687
_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 0.34459 0.65541 0.40699 1.00000
  Ce2 Ce 0.67254 0.32746 0.06883 1.00000
  Ce3 Ce 0.65541 0.34459 0.59301 1.00000
  Ce4 Ce 0.00361 0.99639 0.72359 1.00000
  Ce5 Ce 0.99639 0.00361 0.27641 1.00000
  Ce6 Ce 0.32746 0.67254 0.93117 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.83067 0.16933 0.66563 1.00000
  Te3 Te 0.16933 0.83067 0.33437 1.00000
  Se1 Se 0.83462 0.16538 0.16819 1.00000
  Se2 Se 0.16538 0.83462 0.83181 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
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