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HoBiH2

Alexandria ALEX

Alex-ID: agm003636701 · Space group: Cmcm (#63)

Basic Information

Formula
HoBiH2
Alex-ID
agm003636701
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
135.39
ų
Cell a
3.5145
Å
Cell b
6.4081
Å
Cell c
6.2515
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoBiH2
Ho
2.00 · 25.0%
Bi
2.00 · 25.0%
H
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.5953
eV/atom
Corrected total energy
-34.6400
eV
Raw total energy
-34.6400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0947
eV
DOS at Fermi level
0.5588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_140_spg63

Decomposition

HoBi HoH3 Bi

Computed at

2022-04-14 12:12:39.906962

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: agm003636701).

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 agm003636701
data_agm003636701
_cell_length_a     3.51452
_cell_length_b     6.40805
_cell_length_c     6.25149
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.91596
_cell_volume       135.39417
_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 0.22934 0.45868 0.25000 1.00000
  Ho2 Ho 0.77066 0.54132 0.75000 1.00000
  Bi1 Bi 0.95919 0.91838 0.25000 1.00000
  Bi2 Bi 0.04081 0.08162 0.75000 1.00000
  H1 H 0.30377 0.60753 0.55997 1.00000
  H2 H 0.69623 0.39247 0.44003 1.00000
  H3 H 0.69623 0.39247 0.05997 1.00000
  H4 H 0.30377 0.60753 0.94003 1.00000
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