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Bi2(PH3)3

Alexandria ALEX

Alex-ID: agm006201540 · Space group: P1 (#1)

Basic Information

Formula
Bi2(PH3)3
Alex-ID
agm006201540
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
252.40
ų
Cell a
8.4304
Å
Cell b
7.8466
Å
Cell c
5.0966
Å
α angle
90.15
°
β angle
73.09
°
γ angle
126.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2(PH3)3
Bi
2.00 · 14.3%
P
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2460
eV/atom
Formation energy
0.1294
eV/atom
Corrected total energy
-51.3381
eV
Raw total energy
-51.3381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3416
eV
DOS at Fermi level
2.3822
Total magnetisation
0.3932
μB

Additional Information

Prototype ID

A2B3C9_1110_spg1

Decomposition

PH3 Bi

Computed at

2024-02-06 19:57:51

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: agm006201540).

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 agm006201540
data_agm006201540
_cell_length_a     8.43039
_cell_length_b     7.84658
_cell_length_c     5.09657
_cell_angle_alpha  90.15468
_cell_angle_beta   73.08863
_cell_angle_gamma  126.61949
_cell_volume       252.40329
_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 0.26948 0.46419 0.55379 1.00000
  Bi2 Bi 0.70271 0.24594 0.34191 1.00000
  P1 P 0.41790 0.64004 0.98356 1.00000
  P2 P 0.03575 0.93246 0.03875 1.00000
  P3 P 0.77089 0.39479 0.80944 1.00000
  H1 H 0.93061 0.76089 0.27922 1.00000
  H2 H 0.51674 0.94449 0.43306 1.00000
  H3 H 0.57850 0.36860 0.90207 1.00000
  H4 H 0.19320 0.90744 0.90801 1.00000
  H5 H 0.38555 0.79888 0.00032 1.00000
  H6 H 0.16356 0.09556 0.17415 1.00000
  H7 H 0.45937 0.40753 0.46248 1.00000
  H8 H 0.93217 0.25031 0.23411 1.00000
  H9 H 0.64355 0.78887 0.87914 1.00000
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