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CsCe2Bi3

Alexandria ALEX

Alex-ID: agm005805927 · Space group: Cmcm (#63)

Basic Information

Formula
CsCe2Bi3
Alex-ID
agm005805927
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
543.82
ų
Cell a
6.0230
Å
Cell b
8.1440
Å
Cell c
11.9327
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCe2Bi3
Cs
2.00 · 16.7%
Ce
4.00 · 33.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1899
eV/atom
Formation energy
-0.4677
eV/atom
Corrected total energy
-54.3468
eV
Raw total energy
-54.3468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
26.8981
Total magnetisation
3.8891
μB

Additional Information

Prototype ID

AB2C3_1005_spg63

Decomposition

CeBi CsBi

Computed at

2023-08-29 15:52:01.539122

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: agm005805927).

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 agm005805927
data_agm005805927
_cell_length_a     6.02297
_cell_length_b     8.14397
_cell_length_c     11.93265
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.70211
_cell_volume       543.81983
_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
  Cs1 Cs 0.21840 0.43681 0.25000 1.00000
  Cs2 Cs 0.78160 0.56319 0.75000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.47636 0.95272 0.25000 1.00000
  Ce4 Ce 0.52364 0.04728 0.75000 1.00000
  Bi1 Bi 0.60091 0.20183 0.02468 1.00000
  Bi2 Bi 0.07959 0.15919 0.75000 1.00000
  Bi3 Bi 0.60091 0.20183 0.47532 1.00000
  Bi4 Bi 0.92041 0.84081 0.25000 1.00000
  Bi5 Bi 0.39909 0.79817 0.97532 1.00000
  Bi6 Bi 0.39909 0.79817 0.52468 1.00000
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