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BiP2H7

Alexandria ALEX

Alex-ID: agm006205288 · Space group: P1 (#1)

Basic Information

Formula
BiP2H7
Alex-ID
agm006205288
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
168.55
ų
Cell a
20.2222
Å
Cell b
5.9221
Å
Cell c
16.2957
Å
α angle
14.29
°
β angle
20.80
°
γ angle
27.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiP2H7
P
2.00 · 20.0%
Bi
1.00 · 10.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.1262
eV/atom
Formation energy
0.0097
eV/atom
Corrected total energy
-37.2814
eV
Raw total energy
-37.2814
eV

Electronic Structure

Indirect band gap
1.6738
eV
Direct band gap
1.7171
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1326_spg1

Decomposition

PH4 PH3 Bi

Computed at

2024-01-04 11:20:17

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: agm006205288).

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 agm006205288
data_agm006205288
_cell_length_a     20.22216
_cell_length_b     5.92211
_cell_length_c     16.29573
_cell_angle_alpha  14.29474
_cell_angle_beta   20.79524
_cell_angle_gamma  27.01162
_cell_volume       168.55088
_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
  P1 P 0.89013 0.68719 0.73104 1.00000
  P2 P 0.20087 0.15790 0.21341 1.00000
  Bi1 Bi 0.04412 0.23583 0.85248 1.00000
  H1 H 0.52824 0.11279 0.68284 1.00000
  H2 H 0.23984 0.33866 0.41660 1.00000
  H3 H 0.63487 0.31684 0.00581 1.00000
  H4 H 0.07400 0.12386 0.16148 1.00000
  H5 H 0.58263 0.14820 0.08719 1.00000
  H6 H 0.45522 0.85345 0.83032 1.00000
  H7 H 0.85008 0.52530 0.51883 1.00000
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