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Cs3(InBi)2

Alexandria ALEX

Alex-ID: agm017448736 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs3(InBi)2
Alex-ID
agm017448736
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.74
ų
Cell a
7.9230
Å
Cell b
7.9230
Å
Cell c
11.0504
Å
α angle
80.41
°
β angle
99.59
°
γ angle
144.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(InBi)2
Cs
3.00 · 42.9%
In
2.00 · 28.6%
Bi
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0367
eV/atom
Formation energy
-0.2854
eV/atom
Corrected total energy
-17.8682
eV
Raw total energy
-17.8682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

Cs3InBi2 CsIn3 Cs7(In2Bi3)2

Computed at

2025-04-18 02:39:20

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: agm017448736).

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 agm017448736
data_agm017448736
_cell_length_a     7.92304
_cell_length_b     7.92304
_cell_length_c     11.05040
_cell_angle_alpha  80.41051
_cell_angle_beta   99.58949
_cell_angle_gamma  144.17577
_cell_volume       399.74308
_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 0.31401 0.68599 0.33845 1.00000
  Cs2 Cs 0.68599 0.31401 0.66155 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  In1 In 0.97212 0.02788 0.61809 1.00000
  In2 In 0.02788 0.97212 0.38191 1.00000
  Bi1 Bi 0.59867 0.40133 0.27825 1.00000
  Bi2 Bi 0.40133 0.59867 0.72175 1.00000
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