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Hg3BiH2

Alexandria ALEX

Alex-ID: agm005696150 · Space group: P-1 (#2)

Basic Information

Formula
Hg3BiH2
Alex-ID
agm005696150
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
282.70
ų
Cell a
6.3134
Å
Cell b
11.8567
Å
Cell c
11.9002
Å
α angle
154.37
°
β angle
130.91
°
γ angle
59.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3BiH2
Hg
6.00 · 50.0%
Bi
2.00 · 16.7%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2492
eV/atom
Formation energy
0.2189
eV/atom
Corrected total energy
-20.2596
eV
Raw total energy
-20.2596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0590
eV
DOS at Fermi level
0.3925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1755_spg2

Decomposition

Hg Bi HgH4

Computed at

2023-07-10 06:02:50.536245

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: agm005696150).

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 agm005696150
data_agm005696150
_cell_length_a     6.31337
_cell_length_b     11.85672
_cell_length_c     11.90018
_cell_angle_alpha  154.36781
_cell_angle_beta   130.91412
_cell_angle_gamma  59.20124
_cell_volume       282.69805
_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
  Hg1 Hg 0.17330 0.32691 0.70832 1.00000
  Hg2 Hg 0.82670 0.67309 0.29168 1.00000
  Hg3 Hg 0.00484 0.17159 0.04813 1.00000
  Hg4 Hg 0.36811 0.66673 0.31657 1.00000
  Hg5 Hg 0.63189 0.33327 0.68343 1.00000
  Hg6 Hg 0.99516 0.82841 0.95187 1.00000
  Bi1 Bi 0.46468 0.20369 0.04689 1.00000
  Bi2 Bi 0.53532 0.79631 0.95311 1.00000
  H1 H 0.27241 0.56648 0.56152 1.00000
  H2 H 0.28254 0.94441 0.47408 1.00000
  H3 H 0.71746 0.05559 0.52592 1.00000
  H4 H 0.72759 0.43352 0.43848 1.00000
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