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CsIn2BiSb

Alexandria ALEX

Alex-ID: agm005010556 · Space group: P2_1/m (#11)

Basic Information

Formula
CsIn2BiSb
Alex-ID
agm005010556
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
429.48
ų
Cell a
5.1374
Å
Cell b
8.6410
Å
Cell c
10.1056
Å
α angle
106.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsIn2BiSb
Cs
2.00 · 20.0%
In
4.00 · 40.0%
Bi
2.00 · 20.0%
Sb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-0.2393
eV/atom
Corrected total energy
-31.1911
eV
Raw total energy
-31.1911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
1.1703
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1562_spg11

Decomposition

Cs(InSb)2 Cs(InBi)2

Computed at

2022-07-04 08:52:27.817604

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: agm005010556).

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 agm005010556
data_agm005010556
_cell_length_a     5.13736
_cell_length_b     8.64096
_cell_length_c     10.10565
_cell_angle_alpha  106.79253
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       429.47694
_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 0.25000 0.07626 0.78432 1.00000
  Cs2 Cs 0.75000 0.92374 0.21568 1.00000
  In1 In 0.75000 0.50499 0.37747 1.00000
  In2 In 0.25000 0.49501 0.62253 1.00000
  In3 In 0.75000 0.50209 0.87362 1.00000
  In4 In 0.25000 0.49791 0.12638 1.00000
  Bi1 Bi 0.25000 0.71331 0.42912 1.00000
  Bi2 Bi 0.75000 0.28669 0.57088 1.00000
  Sb1 Sb 0.25000 0.69362 0.92198 1.00000
  Sb2 Sb 0.75000 0.30638 0.07802 1.00000
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