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BiH6Ir2Pt

Alexandria ALEX

Alex-ID: agm004945895 · Space group: C2/c (#15)

Basic Information

Formula
BiH6Ir2Pt
Alex-ID
agm004945895
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
211.46
ų
Cell a
5.5381
Å
Cell b
5.5381
Å
Cell c
7.0673
Å
α angle
85.66
°
β angle
85.66
°
γ angle
100.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiH6Ir2Pt
Bi
2.00 · 10.0%
H
12.00 · 60.0%
Ir
4.00 · 20.0%
Pt
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1446
eV/atom
Formation energy
0.0788
eV/atom
Corrected total energy
-92.6827
eV
Raw total energy
-92.6827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
4.6712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1088_spg15

Decomposition

BiH9 H10Pt Ir BiPt

Computed at

2023-03-28 18:15:41.868670

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: agm004945895).

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 agm004945895
data_agm004945895
_cell_length_a     5.53808
_cell_length_b     5.53808
_cell_length_c     7.06734
_cell_angle_alpha  85.66061
_cell_angle_beta   85.66061
_cell_angle_gamma  100.73072
_cell_volume       211.46384
_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 0.08284 0.91716 0.25000 1.00000
  Bi2 Bi 0.91716 0.08284 0.75000 1.00000
  H1 H 0.81641 0.44675 0.13643 1.00000
  H2 H 0.55325 0.18359 0.36357 1.00000
  H3 H 0.18359 0.55325 0.86357 1.00000
  H4 H 0.44675 0.81641 0.63643 1.00000
  H5 H 0.19507 0.42194 0.15092 1.00000
  H6 H 0.57806 0.80493 0.34908 1.00000
  H7 H 0.80493 0.57806 0.84908 1.00000
  H8 H 0.42194 0.19507 0.65092 1.00000
  H9 H 0.24322 0.45987 0.43998 1.00000
  H10 H 0.54013 0.75678 0.06002 1.00000
  H11 H 0.75678 0.54013 0.56002 1.00000
  H12 H 0.45987 0.24322 0.93998 1.00000
  Ir1 Ir 0.38580 0.97915 0.82916 1.00000
  Ir2 Ir 0.02085 0.61420 0.67084 1.00000
  Ir3 Ir 0.61420 0.02085 0.17084 1.00000
  Ir4 Ir 0.97915 0.38580 0.32916 1.00000
  Pt1 Pt 0.52022 0.47978 0.25000 1.00000
  Pt2 Pt 0.47978 0.52022 0.75000 1.00000
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