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BiH2Rh

Alexandria ALEX

Alex-ID: agm005723026 · Space group: I4mm (#107)

Basic Information

Formula
BiH2Rh
Alex-ID
agm005723026
Elements
3
Sites
4
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
53.07
ų
Cell a
3.3658
Å
Cell b
3.3657
Å
Cell c
5.2535
Å
α angle
108.69
°
β angle
108.70
°
γ angle
89.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiH2Rh
Bi
1.00 · 25.0%
H
2.00 · 50.0%
Rh
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-0.0838
eV/atom
Corrected total energy
-18.0469
eV
Raw total energy
-18.0469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
1.5756
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6307_spg8

Decomposition

BiH9 Bi2Rh H8Rh3

Computed at

2023-07-10 17:44:44.521431

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: agm005723026).

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 agm005723026
data_agm005723026
_cell_length_a     3.36577
_cell_length_b     3.36575
_cell_length_c     5.25346
_cell_angle_alpha  108.68744
_cell_angle_beta   108.70389
_cell_angle_gamma  89.83041
_cell_volume       53.06690
_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
  Bi1 Bi 0.29762 0.79747 0.59531 1.00000
  H1 H 0.54753 0.54756 0.09496 1.00000
  H2 H 0.04753 0.04766 0.09498 1.00000
  Rh1 Rh 0.60732 0.10731 0.21475 1.00000
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