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Ca5Bi4H

Alexandria ALEX

Alex-ID: agm003659986 · Space group: I4 (#79)

Basic Information

Formula
Ca5Bi4H
Alex-ID
agm003659986
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
316.68
ų
Cell a
6.4895
Å
Cell b
7.7024
Å
Cell c
7.7024
Å
α angle
79.78
°
β angle
65.09
°
γ angle
65.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Bi4H
Ca
5.00 · 50.0%
Bi
4.00 · 40.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2482
eV/atom
Formation energy
-0.5541
eV/atom
Corrected total energy
-34.3153
eV
Raw total energy
-34.3153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Ca5Bi3H Ca11Bi10 Ca2BiH2

Computed at

2022-04-06 14:42:31.576116

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: agm003659986).

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 agm003659986
data_agm003659986
_cell_length_a     6.48953
_cell_length_b     7.70241
_cell_length_c     7.70241
_cell_angle_alpha  79.77784
_cell_angle_beta   65.08543
_cell_angle_gamma  65.08543
_cell_volume       316.67971
_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
  Ca1 Ca 0.89744 0.36801 0.83801 1.00000
  Ca2 Ca 0.26545 0.83801 0.63199 1.00000
  Ca3 Ca 0.73544 0.16199 0.36801 1.00000
  Ca4 Ca 0.10346 0.63199 0.16199 1.00000
  Ca5 Ca 0.43738 0.00000 0.00000 1.00000
  Bi1 Bi 0.42123 0.39552 0.76645 1.00000
  Bi2 Bi 0.81675 0.76645 0.60448 1.00000
  Bi3 Bi 0.18768 0.23355 0.39552 1.00000
  Bi4 Bi 0.58321 0.60448 0.23355 1.00000
  H1 H 0.06225 0.00000 0.00000 1.00000
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