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BiAsH

Alexandria ALEX

Alex-ID: agm005609237 · Space group: P2_1/c (#14)

Basic Information

Formula
BiAsH
Alex-ID
agm005609237
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
326.63
ų
Cell a
4.2819
Å
Cell b
8.5744
Å
Cell c
8.9331
Å
α angle
95.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiAsH
Bi
4.00 · 33.3%
As
4.00 · 33.3%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
0.0176
eV/atom
Corrected total energy
-46.8697
eV
Raw total energy
-46.8697
eV

Electronic Structure

Indirect band gap
0.3999
eV
Direct band gap
0.4012
eV
DOS at Fermi level
-0.0079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8412_spg14

Decomposition

AsH Bi

Computed at

2023-06-17 13:22:24.179756

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: agm005609237).

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 agm005609237
data_agm005609237
_cell_length_a     4.28191
_cell_length_b     8.57440
_cell_length_c     8.93314
_cell_angle_alpha  95.20231
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       326.62738
_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 0.75009 0.38834 0.63877 1.00000
  Bi2 Bi 0.25009 0.11166 0.36123 1.00000
  Bi3 Bi 0.24991 0.61166 0.36123 1.00000
  Bi4 Bi 0.74991 0.88834 0.63877 1.00000
  As1 As 0.74994 0.35866 0.32801 1.00000
  As2 As 0.24994 0.14134 0.67199 1.00000
  As3 As 0.25006 0.64134 0.67199 1.00000
  As4 As 0.75006 0.85866 0.32801 1.00000
  H1 H 0.46189 0.02090 0.96923 1.00000
  H2 H 0.96189 0.47910 0.03077 1.00000
  H3 H 0.53811 0.97910 0.03077 1.00000
  H4 H 0.03811 0.52090 0.96923 1.00000
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