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CsInBi2

Alexandria ALEX

Alex-ID: agm005750131 · Space group: C2/c (#15)

Basic Information

Formula
CsInBi2
Alex-ID
agm005750131
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
330.33
ų
Cell a
6.9613
Å
Cell b
6.9438
Å
Cell c
8.1897
Å
α angle
99.48
°
β angle
115.15
°
γ angle
67.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsInBi2
Cs
2.00 · 25.0%
In
2.00 · 25.0%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-0.2229
eV/atom
Corrected total energy
-24.5594
eV
Raw total energy
-24.5594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2154
eV
DOS at Fermi level
0.9850
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1344_spg2

Decomposition

CsBi2 Cs(InBi)2

Computed at

2023-07-12 03:57:15.082047

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: agm005750131).

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 agm005750131
data_agm005750131
_cell_length_a     6.96126
_cell_length_b     6.94383
_cell_length_c     8.18970
_cell_angle_alpha  99.48085
_cell_angle_beta   115.15075
_cell_angle_gamma  67.19659
_cell_volume       330.33281
_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 0.11216 0.25000 0.72432 1.00000
  Cs2 Cs 0.88784 0.75000 0.27568 1.00000
  In1 In 0.74986 0.25000 0.99972 1.00000
  In2 In 0.25014 0.75000 0.00028 1.00000
  Bi1 Bi 0.75206 0.88325 0.73695 1.00000
  Bi2 Bi 0.48489 0.61675 0.73695 1.00000
  Bi3 Bi 0.24794 0.11675 0.26305 1.00000
  Bi4 Bi 0.51511 0.38325 0.26305 1.00000
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