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Ce8Sb4Te3Br

Alexandria ALEX

Alex-ID: agm063483776 · Space group: R-3m (#166)

Basic Information

Formula
Ce8Sb4Te3Br
Alex-ID
agm063483776
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
510.32
ų
Cell a
8.9149
Å
Cell b
8.9149
Å
Cell c
8.9149
Å
α angle
60.82
°
β angle
60.82
°
γ angle
60.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8Sb4Te3Br
Ce
8.00 · 50.0%
Sb
4.00 · 25.0%
Te
3.00 · 18.8%
Br
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-1.1903
eV/atom
Corrected total energy
-94.1035
eV
Raw total energy
-94.1035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
56.1455
Total magnetisation
9.0401
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ce3SbTe2 Ce2SbTe Ce5Sb3Br Ce2Br5

Computed at

2025-03-25 05:01:32

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: agm063483776).

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 agm063483776
data_agm063483776
_cell_length_a     8.91495
_cell_length_b     8.91495
_cell_length_c     8.91495
_cell_angle_alpha  60.82406
_cell_angle_beta   60.82406
_cell_angle_gamma  60.82406
_cell_volume       510.31504
_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 0.75132 0.25110 0.25110 1.00000
  Ce2 Ce 0.25110 0.75132 0.25110 1.00000
  Ce3 Ce 0.24879 0.24879 0.24879 1.00000
  Ce4 Ce 0.25110 0.25110 0.75132 1.00000
  Ce5 Ce 0.74890 0.74890 0.24868 1.00000
  Ce6 Ce 0.75121 0.75121 0.75121 1.00000
  Ce7 Ce 0.74890 0.24868 0.74890 1.00000
  Ce8 Ce 0.24868 0.74890 0.74890 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.50000 1.00000
  Sb3 Sb 0.00000 0.50000 0.00000 1.00000
  Sb4 Sb 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.50000 1.00000
  Te2 Te 0.00000 0.50000 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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