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Cs2CdBi2

Alexandria ALEX

Alex-ID: agm005508265 · Space group: P4/mbm (#127)

Basic Information

Formula
Cs2CdBi2
Alex-ID
agm005508265
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
508.92
ų
Cell a
12.1899
Å
Cell b
12.1899
Å
Cell c
3.4250
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CdBi2
Cs
4.00 · 40.0%
Cd
2.00 · 20.0%
Bi
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4910
eV/atom
Formation energy
0.1347
eV/atom
Corrected total energy
-19.4494
eV
Raw total energy
-19.4494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
13.5867
Total magnetisation
-0.0017
μB

Additional Information

Prototype ID

AB2C2_207_spg127

Decomposition

CsCdBi CsBi

Computed at

2023-03-19 17:28:23.258574

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: agm005508265).

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 agm005508265
data_agm005508265
_cell_length_a     12.18988
_cell_length_b     12.18988
_cell_length_c     3.42495
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       508.92432
_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 0.86370 0.36370 0.00000 1.00000
  Cs2 Cs 0.63630 0.86370 0.00000 1.00000
  Cs3 Cs 0.13630 0.63630 0.00000 1.00000
  Cs4 Cs 0.36370 0.13630 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.66119 0.16119 0.50000 1.00000
  Bi2 Bi 0.83881 0.66119 0.50000 1.00000
  Bi3 Bi 0.33881 0.83881 0.50000 1.00000
  Bi4 Bi 0.16119 0.33881 0.50000 1.00000
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