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Cd2(BiH3)3

Alexandria ALEX

Alex-ID: agm006192044 · Space group: P1 (#1)

Basic Information

Formula
Cd2(BiH3)3
Alex-ID
agm006192044
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
263.71
ų
Cell a
4.5768
Å
Cell b
8.8215
Å
Cell c
7.9944
Å
α angle
63.69
°
β angle
90.12
°
γ angle
111.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2(BiH3)3
Cd
2.00 · 14.3%
Bi
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2979
eV/atom
Formation energy
0.2530
eV/atom
Corrected total energy
-39.1059
eV
Raw total energy
-39.1059
eV

Electronic Structure

Indirect band gap
1.3121
eV
Direct band gap
1.3826
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1158_spg1

Decomposition

BiH2 Bi CdH4

Computed at

2024-02-01 19:53:47

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: agm006192044).

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 agm006192044
data_agm006192044
_cell_length_a     4.57675
_cell_length_b     8.82149
_cell_length_c     7.99435
_cell_angle_alpha  63.69375
_cell_angle_beta   90.11646
_cell_angle_gamma  111.69888
_cell_volume       263.71171
_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
  Cd1 Cd 0.17547 0.51028 0.96584 1.00000
  Cd2 Cd 0.45636 0.20614 0.20351 1.00000
  Bi1 Bi 0.60243 0.68752 0.49479 1.00000
  Bi2 Bi 0.17494 0.98267 0.89602 1.00000
  Bi3 Bi 0.94291 0.46809 0.43186 1.00000
  H1 H 0.90123 0.78534 0.11791 1.00000
  H2 H 0.29809 0.01892 0.42999 1.00000
  H3 H 0.51361 0.94565 0.00271 1.00000
  H4 H 0.17293 0.73164 0.84166 1.00000
  H5 H 0.82276 0.28406 0.68209 1.00000
  H6 H 0.20516 0.13496 0.01574 1.00000
  H7 H 0.47043 0.51436 0.75492 1.00000
  H8 H 0.82518 0.28946 0.02940 1.00000
  H9 H 0.43851 0.44092 0.13356 1.00000
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