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ZnBiH

Alexandria ALEX

Alex-ID: agm005682558 · Space group: P-1 (#2)

Basic Information

Formula
ZnBiH
Alex-ID
agm005682558
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
134.78
ų
Cell a
6.5542
Å
Cell b
4.9129
Å
Cell c
6.3868
Å
α angle
48.27
°
β angle
117.39
°
γ angle
113.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnBiH
Zn
2.00 · 33.3%
Bi
2.00 · 33.3%
H
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1538
eV/atom
Formation energy
0.1324
eV/atom
Corrected total energy
-16.0033
eV
Raw total energy
-16.0033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6589
eV
DOS at Fermi level
0.1432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10923_spg2

Decomposition

BiH2 Zn Bi

Computed at

2023-06-17 16:30:40.857138

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: agm005682558).

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 agm005682558
data_agm005682558
_cell_length_a     6.55418
_cell_length_b     4.91288
_cell_length_c     6.38675
_cell_angle_alpha  48.26750
_cell_angle_beta   117.38745
_cell_angle_gamma  113.82022
_cell_volume       134.78073
_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
  Zn1 Zn 0.47934 0.24707 0.24136 1.00000
  Zn2 Zn 0.52066 0.75293 0.75864 1.00000
  Bi1 Bi 0.03077 0.42202 0.80901 1.00000
  Bi2 Bi 0.96923 0.57798 0.19099 1.00000
  H1 H 0.52204 0.78841 0.46787 1.00000
  H2 H 0.47796 0.21159 0.53213 1.00000
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