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CeBiSe

Alexandria ALEX

Alex-ID: agm003600549 · Space group: I4/mmm (#139)

Basic Information

Formula
CeBiSe
Alex-ID
agm003600549
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
171.29
ų
Cell a
4.3541
Å
Cell b
4.3541
Å
Cell c
9.5453
Å
α angle
103.18
°
β angle
103.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeBiSe
Ce
2.00 · 33.3%
Bi
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-1.2227
eV/atom
Corrected total energy
-33.9473
eV
Raw total energy
-33.9473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
13.9021
Total magnetisation
1.6365
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

CeBiSe

Computed at

2022-03-10 00:54:05.464926

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: agm003600549).

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 agm003600549
data_agm003600549
_cell_length_a     4.35412
_cell_length_b     4.35412
_cell_length_c     9.54535
_cell_angle_alpha  103.18378
_cell_angle_beta   103.18378
_cell_angle_gamma  90.00000
_cell_volume       171.29187
_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 0.34739 0.34739 0.69477 1.00000
  Ce2 Ce 0.65261 0.65261 0.30523 1.00000
  Bi1 Bi 0.00000 0.50000 0.00000 1.00000
  Bi2 Bi 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.18356 0.18356 0.36711 1.00000
  Se2 Se 0.81644 0.81644 0.63289 1.00000
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