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Ce10(BiTe)3

Alexandria ALEX

Alex-ID: agm005669910 · Space group: P-62m (#189)

Basic Information

Formula
Ce10(BiTe)3
Alex-ID
agm005669910
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
487.34
ų
Cell a
6.3796
Å
Cell b
9.3919
Å
Cell c
9.3919
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce10(BiTe)3
Ce
10.00 · 62.5%
Bi
3.00 · 18.8%
Te
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
-0.7580
eV/atom
Corrected total energy
-92.5352
eV
Raw total energy
-92.5352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
59.4490
Total magnetisation
10.6373
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

Ce3Bi Ce4BiTe3

Computed at

2023-06-19 15:41:11.587941

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: agm005669910).

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 agm005669910
data_agm005669910
_cell_length_a     6.37961
_cell_length_b     9.39190
_cell_length_c     9.39190
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       487.33956
_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 0.24656 0.66667 0.33333 1.00000
  Ce2 Ce 0.24656 0.33333 0.66667 1.00000
  Ce3 Ce 0.75344 0.33333 0.66667 1.00000
  Ce4 Ce 0.75344 0.66667 0.33333 1.00000
  Ce5 Ce 0.50000 0.00000 0.74197 1.00000
  Ce6 Ce 0.50000 0.74197 1.00000 1.00000
  Ce7 Ce 0.50000 0.25803 0.25803 1.00000
  Ce8 Ce 0.00000 0.00000 0.25725 1.00000
  Ce9 Ce 0.00000 0.25725 0.00000 1.00000
  Ce10 Ce 0.00000 0.74275 0.74275 1.00000
  Bi1 Bi 0.50000 1.00000 0.38477 1.00000
  Bi2 Bi 0.50000 0.38477 0.00000 1.00000
  Bi3 Bi 0.50000 0.61523 0.61523 1.00000
  Te1 Te 0.00000 0.00000 0.61819 1.00000
  Te2 Te 0.00000 0.61819 0.00000 1.00000
  Te3 Te 0.00000 0.38181 0.38181 1.00000
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