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Ce8Sb6Te

Alexandria ALEX

Alex-ID: agm071702381 · Space group: R-3 (#148)

Basic Information

Formula
Ce8Sb6Te
Alex-ID
agm071702381
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
494.50
ų
Cell a
8.3821
Å
Cell b
8.3821
Å
Cell c
8.3821
Å
α angle
68.92
°
β angle
68.92
°
γ angle
68.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8Sb6Te
Ce
8.00 · 53.3%
Sb
6.00 · 40.0%
Te
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1151
eV/atom
Formation energy
-0.9204
eV/atom
Corrected total energy
-89.1537
eV
Raw total energy
-89.1537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
56.4800
Total magnetisation
10.5341
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Ce4Sb3 Ce5Sb4Te Ce2Sb

Computed at

2024-10-07 06:44:24.448762

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: agm071702381).

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 agm071702381
data_agm071702381
_cell_length_a     8.38207
_cell_length_b     8.38207
_cell_length_c     8.38207
_cell_angle_alpha  68.92374
_cell_angle_beta   68.92374
_cell_angle_gamma  68.92374
_cell_volume       494.49754
_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 0.66721 0.66721 0.66721 1.00000
  Ce2 Ce 0.33279 0.33279 0.33279 1.00000
  Ce3 Ce 0.19432 0.63550 0.90586 1.00000
  Ce4 Ce 0.63550 0.90586 0.19432 1.00000
  Ce5 Ce 0.90586 0.19432 0.63550 1.00000
  Ce6 Ce 0.80568 0.36450 0.09414 1.00000
  Ce7 Ce 0.36450 0.09414 0.80568 1.00000
  Ce8 Ce 0.09414 0.80568 0.36450 1.00000
  Sb1 Sb 0.92620 0.54002 0.29827 1.00000
  Sb2 Sb 0.54002 0.29827 0.92620 1.00000
  Sb3 Sb 0.29827 0.92620 0.54002 1.00000
  Sb4 Sb 0.07380 0.45998 0.70173 1.00000
  Sb5 Sb 0.45998 0.70173 0.07380 1.00000
  Sb6 Sb 0.70173 0.07380 0.45998 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
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