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Ce4Te2Br3

Alexandria ALEX

Alex-ID: agm005692398 · Space group: P-3m1 (#164)

Basic Information

Formula
Ce4Te2Br3
Alex-ID
agm005692398
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
292.11
ų
Cell a
4.3697
Å
Cell b
4.3697
Å
Cell c
17.6651
Å
α angle
90.05
°
β angle
89.95
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Te2Br3
Ce
4.00 · 44.4%
Te
2.00 · 22.2%
Br
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-1.3847
eV/atom
Corrected total energy
-47.5001
eV
Raw total energy
-47.5001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.5190
Total magnetisation
4.9120
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Ce2Br5 CeTe Ce

Computed at

2023-06-26 18:50:30.942428

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: agm005692398).

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 agm005692398
data_agm005692398
_cell_length_a     4.36970
_cell_length_b     4.36970
_cell_length_c     17.66513
_cell_angle_alpha  90.05305
_cell_angle_beta   89.94695
_cell_angle_gamma  119.99929
_cell_volume       292.11450
_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 0.33358 0.66642 0.90661 1.00000
  Ce2 Ce 0.99921 0.00078 0.30194 1.00000
  Ce3 Ce 0.00079 0.99922 0.69806 1.00000
  Ce4 Ce 0.66642 0.33358 0.09339 1.00000
  Te1 Te 0.66719 0.33281 0.80192 1.00000
  Te2 Te 0.33281 0.66719 0.19808 1.00000
  Br1 Br 0.66565 0.33435 0.40105 1.00000
  Br2 Br 0.00000 0.00000 0.00000 1.00000
  Br3 Br 0.33435 0.66565 0.59895 1.00000
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