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CsBiH2

Alexandria ALEX

Alex-ID: agm005772553 · Space group: Pna2_1 (#33)

Basic Information

Formula
CsBiH2
Alex-ID
agm005772553
Elements
3
Sites
16
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
483.05
ų
Cell a
5.5394
Å
Cell b
6.1259
Å
Cell c
14.2352
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBiH2
Cs
4.00 · 25.0%
Bi
4.00 · 25.0%
H
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1434
eV/atom
Formation energy
-0.0883
eV/atom
Corrected total energy
-46.2801
eV
Raw total energy
-46.2800
eV

Electronic Structure

Indirect band gap
0.6965
eV
Direct band gap
0.6965
eV
DOS at Fermi level
-0.0198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8949_spg33

Decomposition

CsBi CsH10 CsBi2

Computed at

2023-07-10 17:57:55.635569

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: agm005772553).

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 agm005772553
data_agm005772553
_cell_length_a     5.53936
_cell_length_b     6.12595
_cell_length_c     14.23516
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       483.05341
_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 0.99824 0.94028 0.11899 1.00000
  Cs2 Cs 0.00176 0.44028 0.88101 1.00000
  Cs3 Cs 0.49824 0.94028 0.38101 1.00000
  Cs4 Cs 0.50176 0.44028 0.61899 1.00000
  Bi1 Bi 0.00247 0.93822 0.66760 1.00000
  Bi2 Bi 0.99753 0.43822 0.33240 1.00000
  Bi3 Bi 0.50247 0.93822 0.83240 1.00000
  Bi4 Bi 0.49753 0.43822 0.16760 1.00000
  H1 H 0.26880 0.50612 0.07607 1.00000
  H2 H 0.73120 0.00612 0.92393 1.00000
  H3 H 0.76880 0.50612 0.42393 1.00000
  H4 H 0.23120 0.00612 0.57607 1.00000
  H5 H 0.78792 0.86328 0.57222 1.00000
  H6 H 0.21208 0.36328 0.42778 1.00000
  H7 H 0.28792 0.86328 0.92778 1.00000
  H8 H 0.71208 0.36328 0.07222 1.00000
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