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Bi2H5Pt4

Alexandria ALEX

Alex-ID: agm005665364 · Space group: P-1 (#2)

Basic Information

Formula
Bi2H5Pt4
Alex-ID
agm005665364
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
146.73
ų
Cell a
4.3840
Å
Cell b
5.1189
Å
Cell c
7.5886
Å
α angle
103.03
°
β angle
66.22
°
γ angle
82.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2H5Pt4
Bi
2.00 · 18.2%
H
5.00 · 45.5%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1052
eV/atom
Formation energy
-0.0375
eV/atom
Corrected total energy
-48.7253
eV
Raw total energy
-48.7253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_871_spg2

Decomposition

H3Pt Pt BiPt

Computed at

2023-06-21 15:26:24.693914

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: agm005665364).

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 agm005665364
data_agm005665364
_cell_length_a     4.38397
_cell_length_b     5.11895
_cell_length_c     7.58858
_cell_angle_alpha  103.02974
_cell_angle_beta   66.22180
_cell_angle_gamma  82.05566
_cell_volume       146.73030
_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 0.20556 0.67868 0.81293 1.00000
  Bi2 Bi 0.79444 0.32132 0.18707 1.00000
  H1 H 0.54542 0.85572 0.34296 1.00000
  H2 H 0.45458 0.14428 0.65704 1.00000
  H3 H 0.00000 0.50000 0.50000 1.00000
  H4 H 0.10718 0.75045 0.27214 1.00000
  H5 H 0.89282 0.24955 0.72786 1.00000
  Pt1 Pt 0.52011 0.20765 0.89774 1.00000
  Pt2 Pt 0.47989 0.79235 0.10226 1.00000
  Pt3 Pt 0.75053 0.80172 0.50723 1.00000
  Pt4 Pt 0.24947 0.19828 0.49277 1.00000
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