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Zn(BiH3)2

Alexandria ALEX

Alex-ID: agm097552010 · Space group: P1 (#1)

Basic Information

Formula
Zn(BiH3)2
Alex-ID
agm097552010
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
142.84
ų
Cell a
3.2607
Å
Cell b
4.8092
Å
Cell c
9.4622
Å
α angle
76.86
°
β angle
96.68
°
γ angle
86.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(BiH3)2
Zn
1.00 · 11.1%
Bi
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.3126
eV/atom
Formation energy
0.2702
eV/atom
Corrected total energy
-26.0465
eV
Raw total energy
-26.0465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0465
eV
DOS at Fermi level
1.7815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_651_spg12

Decomposition

BiH2 ZnH2

Computed at

2025-04-29 18:01:01

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: agm097552010).

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 agm097552010
data_agm097552010
_cell_length_a     3.26066
_cell_length_b     4.80919
_cell_length_c     9.46225
_cell_angle_alpha  76.86338
_cell_angle_beta   96.68490
_cell_angle_gamma  86.16679
_cell_volume       142.84406
_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 0.57938 0.43861 0.75069 1.00000
  Bi1 Bi 0.62260 0.75623 0.06153 1.00000
  Bi2 Bi 0.42198 0.07798 0.44297 1.00000
  H1 H 0.64260 0.48102 0.94567 1.00000
  H2 H 0.48778 0.69656 0.55626 1.00000
  H3 H 0.60477 0.10619 0.74522 1.00000
  H4 H 0.37180 0.92629 0.27698 1.00000
  H5 H 0.06472 0.57220 0.74764 1.00000
  H6 H 0.70436 0.44492 0.22303 1.00000
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