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Bi2H7Pt2

Alexandria ALEX

Alex-ID: agm006297628 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Bi2H7Pt2
Alex-ID
agm006297628
Elements
3
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.89
ų
Cell a
6.9945
Å
Cell b
6.9945
Å
Cell c
6.8462
Å
α angle
61.48
°
β angle
118.52
°
γ angle
116.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2H7Pt2
Bi
4.00 · 18.2%
H
14.00 · 63.6%
Pt
4.00 · 18.2%

Energy & Stability

Energy above hull
0.3121
eV/atom
Formation energy
0.2016
eV/atom
Corrected total energy
-80.7980
eV
Raw total energy
-80.7980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
9.1948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_0_spg227

Decomposition

BiH9 H10Pt BiPt

Computed at

2025-04-29 18:07:47

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: agm006297628).

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 agm006297628
data_agm006297628
_cell_length_a     6.99452
_cell_length_b     6.99452
_cell_length_c     6.84615
_cell_angle_alpha  61.48424
_cell_angle_beta   118.51576
_cell_angle_gamma  116.60252
_cell_volume       247.89131
_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 0.00000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  Bi3 Bi 0.50000 0.00000 0.50000 1.00000
  Bi4 Bi 0.00000 0.50000 0.50000 1.00000
  H1 H 0.54580 0.45420 0.29467 1.00000
  H2 H 0.21191 0.46320 0.95449 1.00000
  H3 H 0.46689 0.21707 0.71117 1.00000
  H4 H 0.78847 0.21153 0.04016 1.00000
  H5 H 0.20310 0.79690 0.31528 1.00000
  H6 H 0.53680 0.78809 0.95449 1.00000
  H7 H 0.46320 0.21191 0.04551 1.00000
  H8 H 0.78293 0.53311 0.71117 1.00000
  H9 H 0.45420 0.54580 0.70533 1.00000
  H10 H 0.78809 0.53680 0.04551 1.00000
  H11 H 0.21707 0.46689 0.28883 1.00000
  H12 H 0.79690 0.20310 0.68472 1.00000
  H13 H 0.53311 0.78293 0.28883 1.00000
  H14 H 0.21153 0.78847 0.95984 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
  Pt4 Pt 0.50000 0.50000 0.00000 1.00000
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