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Bi2HPt6

Alexandria ALEX

Alex-ID: agm005751642 · Space group: C2/m (#12)

Basic Information

Formula
Bi2HPt6
Alex-ID
agm005751642
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.97
ų
Cell a
6.6797
Å
Cell b
5.3699
Å
Cell c
5.5926
Å
α angle
88.31
°
β angle
90.00
°
γ angle
128.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2HPt6
Bi
2.00 · 22.2%
H
1.00 · 11.1%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1033
eV/atom
Formation energy
-0.0273
eV/atom
Corrected total energy
-47.7758
eV
Raw total energy
-47.7758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2602_spg12

Decomposition

H3Pt Pt BiPt

Computed at

2023-07-07 10:05:14.587445

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: agm005751642).

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 agm005751642
data_agm005751642
_cell_length_a     6.67968
_cell_length_b     5.36993
_cell_length_c     5.59262
_cell_angle_alpha  88.30527
_cell_angle_beta   90.00000
_cell_angle_gamma  128.45878
_cell_volume       156.97202
_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 0.67765 0.35531 0.13955 1.00000
  Bi2 Bi 0.32235 0.64469 0.86045 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.82771 0.24732 0.65964 1.00000
  Pt2 Pt 0.90656 0.81313 0.72043 1.00000
  Pt3 Pt 0.41961 0.24732 0.65964 1.00000
  Pt4 Pt 0.17229 0.75268 0.34036 1.00000
  Pt5 Pt 0.09344 0.18687 0.27957 1.00000
  Pt6 Pt 0.58039 0.75268 0.34036 1.00000
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