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Bi3As2H9

Alexandria ALEX

Alex-ID: agm006196330 · Space group: P-3m1 (#164)

Basic Information

Formula
Bi3As2H9
Alex-ID
agm006196330
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
256.35
ų
Cell a
4.3816
Å
Cell b
4.3816
Å
Cell c
15.4184
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi3As2H9
H
9.00 · 64.3%
As
2.00 · 14.3%
Bi
3.00 · 21.4%

Energy & Stability

Energy above hull
0.3540
eV/atom
Formation energy
0.3003
eV/atom
Corrected total energy
-45.8954
eV
Raw total energy
-45.8954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1874
Total magnetisation
-1.3207
μB

Additional Information

Prototype ID

A2B3C9_426_spg156

Decomposition

AsH9 AsH Bi

Computed at

2023-12-24 18:35:23

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: agm006196330).

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 agm006196330
data_agm006196330
_cell_length_a     4.38160
_cell_length_b     4.38160
_cell_length_c     15.41835
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       256.35044
_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
  H1 H 0.83283 0.66565 0.26213 1.00000
  H2 H 0.83283 0.16717 0.26213 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.16717 0.83283 0.73787 1.00000
  H5 H 0.66565 0.83283 0.73787 1.00000
  H6 H 0.33435 0.16717 0.26213 1.00000
  H7 H 0.16717 0.33435 0.73787 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
  As1 As 0.33333 0.66667 0.79547 1.00000
  As2 As 0.66667 0.33333 0.20453 1.00000
  Bi1 Bi 0.33333 0.66667 0.44478 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  Bi3 Bi 0.66667 0.33333 0.55522 1.00000
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