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Ce2BiSe5

Alexandria ALEX

Alex-ID: agm003473552 · Space group: Cmcm (#63)

Basic Information

Formula
Ce2BiSe5
Alex-ID
agm003473552
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
566.95
ų
Cell a
5.7273
Å
Cell b
7.5855
Å
Cell c
14.0930
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2BiSe5
Ce
4.00 · 25.0%
Bi
2.00 · 12.5%
Se
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0867
eV/atom
Formation energy
-1.2337
eV/atom
Corrected total energy
-86.1429
eV
Raw total energy
-86.1429
eV

Electronic Structure

Indirect band gap
0.0001
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.6348
Total magnetisation
2.0611
μB

Additional Information

Prototype ID

AB2C5_412_spg63

Decomposition

Ce3Se5 Bi2Se3 CeSe2

Computed at

2022-02-23 03:07:36.302214

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: agm003473552).

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 agm003473552
data_agm003473552
_cell_length_a     5.72731
_cell_length_b     7.58545
_cell_length_c     14.09302
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.18013
_cell_volume       566.95449
_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 0.85380 0.70760 0.43981 1.00000
  Ce2 Ce 0.85380 0.70760 0.06019 1.00000
  Ce3 Ce 0.14620 0.29240 0.56019 1.00000
  Ce4 Ce 0.14620 0.29240 0.93981 1.00000
  Bi1 Bi 0.80345 0.60689 0.75000 1.00000
  Bi2 Bi 0.19655 0.39311 0.25000 1.00000
  Se1 Se 0.95231 0.90462 0.88327 1.00000
  Se2 Se 0.95231 0.90462 0.61673 1.00000
  Se3 Se 0.31538 0.63077 0.43433 1.00000
  Se4 Se 0.31538 0.63077 0.06567 1.00000
  Se5 Se 0.75693 0.51385 0.25000 1.00000
  Se6 Se 0.24307 0.48615 0.75000 1.00000
  Se7 Se 0.68462 0.36923 0.56567 1.00000
  Se8 Se 0.68462 0.36923 0.93433 1.00000
  Se9 Se 0.04769 0.09538 0.11673 1.00000
  Se10 Se 0.04769 0.09538 0.38327 1.00000
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