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CsZnInBi2

Alexandria ALEX

Alex-ID: agm005022151 · Space group: I-4m2 (#119)

Basic Information

Formula
CsZnInBi2
Alex-ID
agm005022151
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
184.58
ų
Cell a
4.7210
Å
Cell b
4.7210
Å
Cell c
8.9291
Å
α angle
105.33
°
β angle
105.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsZnInBi2
Cs
1.00 · 20.0%
Zn
1.00 · 20.0%
In
1.00 · 20.0%
Bi
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-0.1747
eV/atom
Corrected total energy
-13.5399
eV
Raw total energy
-13.5399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

CsBi2 Cs(InBi)2 Zn

Computed at

2022-07-05 06:47:29.656031

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: agm005022151).

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 agm005022151
data_agm005022151
_cell_length_a     4.72099
_cell_length_b     4.72099
_cell_length_c     8.92907
_cell_angle_alpha  105.32897
_cell_angle_beta   105.32897
_cell_angle_gamma  90.00000
_cell_volume       184.57737
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.75000 0.25000 0.50000 1.00000
  In1 In 0.25000 0.75000 0.50000 1.00000
  Bi1 Bi 0.63967 0.63967 0.27934 1.00000
  Bi2 Bi 0.36033 0.36033 0.72066 1.00000
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