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Ce4Se2Br3

Alexandria ALEX

Alex-ID: agm005692372 · Space group: P-3m1 (#164)

Basic Information

Formula
Ce4Se2Br3
Alex-ID
agm005692372
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
265.84
ų
Cell a
4.2080
Å
Cell b
4.2080
Å
Cell c
17.3356
Å
α angle
90.04
°
β angle
89.96
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Se2Br3
Ce
4.00 · 44.4%
Se
2.00 · 22.2%
Br
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
-1.6114
eV/atom
Corrected total energy
-50.2375
eV
Raw total energy
-50.2375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
23.8270
Total magnetisation
4.2937
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Ce2SeBr2 Ce CeSe

Computed at

2023-06-28 07:02:22.123353

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: agm005692372).

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 agm005692372
data_agm005692372
_cell_length_a     4.20801
_cell_length_b     4.20801
_cell_length_c     17.33556
_cell_angle_alpha  90.04336
_cell_angle_beta   89.95664
_cell_angle_gamma  120.00098
_cell_volume       265.83822
_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 0.89479 1.00000
  Ce2 Ce 0.99933 0.00067 0.29263 1.00000
  Ce3 Ce 0.00067 0.99933 0.70737 1.00000
  Ce4 Ce 0.66642 0.33358 0.10521 1.00000
  Se1 Se 0.66713 0.33287 0.80074 1.00000
  Se2 Se 0.33287 0.66713 0.19926 1.00000
  Br1 Br 0.66576 0.33424 0.39827 1.00000
  Br2 Br 0.00000 0.00000 0.00000 1.00000
  Br3 Br 0.33424 0.66576 0.60173 1.00000
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