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CeBiSe3

Alexandria ALEX

Alex-ID: agm003707906 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CeBiSe3
Alex-ID
agm003707906
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
364.34
ų
Cell a
4.3341
Å
Cell b
7.4699
Å
Cell c
11.8108
Å
α angle
107.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeBiSe3
Ce
2.00 · 20.0%
Bi
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1202
eV/atom
Formation energy
-1.0028
eV/atom
Corrected total energy
-50.6016
eV
Raw total energy
-50.6016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
13.5442
Total magnetisation
1.7568
μB

Additional Information

Prototype ID

ABC3_264_spg11

Decomposition

Ce3Se5 Bi2Se3 Bi

Computed at

2022-04-17 21:33:40.182524

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: agm003707906).

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 agm003707906
data_agm003707906
_cell_length_a     4.33412
_cell_length_b     7.46990
_cell_length_c     11.81081
_cell_angle_alpha  107.67154
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       364.33720
_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 0.25000 0.27313 0.56136 1.00000
  Ce2 Ce 0.75000 0.72687 0.43864 1.00000
  Bi1 Bi 0.25000 0.11354 0.15265 1.00000
  Bi2 Bi 0.75000 0.88646 0.84735 1.00000
  Se1 Se 0.75000 0.07046 0.64140 1.00000
  Se2 Se 0.75000 0.56041 0.63624 1.00000
  Se3 Se 0.25000 0.92954 0.35860 1.00000
  Se4 Se 0.25000 0.43959 0.36376 1.00000
  Se5 Se 0.25000 0.75402 0.95070 1.00000
  Se6 Se 0.75000 0.24598 0.04930 1.00000
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