Navigation

HEAS Data Platform · Materials Science Database

Ho2Bi2H

Alexandria ALEX

Alex-ID: agm007299807 · Space group: Ibam (#72)

Basic Information

Formula
Ho2Bi2H
Alex-ID
agm007299807
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
245.06
ų
Cell a
7.8146
Å
Cell b
7.8146
Å
Cell c
7.8146
Å
α angle
134.28
°
β angle
133.15
°
γ angle
67.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Bi2H
Ho
4.00 · 40.0%
Bi
4.00 · 40.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1312
eV/atom
Formation energy
-0.6159
eV/atom
Corrected total energy
-46.4762
eV
Raw total energy
-46.4762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0863
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_30_spg72

Decomposition

HoBi HoH3 Bi

Computed at

2024-03-16 09:24:34.211409

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: agm007299807).

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 agm007299807
data_agm007299807
_cell_length_a     7.81459
_cell_length_b     7.81459
_cell_length_c     7.81459
_cell_angle_alpha  134.27898
_cell_angle_beta   133.15449
_cell_angle_gamma  67.53491
_cell_volume       245.05665
_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
  Ho1 Ho 0.62488 0.91320 0.71169 1.00000
  Ho2 Ho 0.37512 0.08680 0.28831 1.00000
  Ho3 Ho 0.79849 0.58680 0.21169 1.00000
  Ho4 Ho 0.20151 0.41320 0.78831 1.00000
  Bi1 Bi 0.63095 0.33849 0.29246 1.00000
  Bi2 Bi 0.36905 0.66151 0.70754 1.00000
  Bi3 Bi 0.95396 0.16151 0.79246 1.00000
  Bi4 Bi 0.04604 0.83849 0.20754 1.00000
  H1 H 0.50000 0.25000 0.75000 1.00000
  H2 H 0.50000 0.75000 0.25000 1.00000
Get direct link