Navigation

HEAS Data Platform · Materials Science Database

PH3

Alexandria ALEX

Alex-ID: agm071069120 · Space group: Im-3m (#229)

Basic Information

Formula
PH3
Alex-ID
agm071069120
Elements
2
Sites
16
Space group
Im-3m (#229)
Crystal system
cubic
Volume
105.04
ų
Cell a
5.1482
Å
Cell b
5.1482
Å
Cell c
5.1482
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PH3
P
4.00 · 25.0%
H
12.00 · 75.0%

Energy & Stability

Energy above hull
0.9654
eV/atom
Formation energy
0.8293
eV/atom
Corrected total energy
-47.2479
eV
Raw total energy
-47.2479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5126_spg229

Decomposition

PH3

Computed at

2024-08-07 19:35:46.861631

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: agm071069120).

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 agm071069120
data_agm071069120
_cell_length_a     5.14821
_cell_length_b     5.14821
_cell_length_c     5.14821
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       105.03839
_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 0.50000 0.50000 0.50000 1.00000
  P2 P 0.00000 0.50000 0.00000 1.00000
  P3 P 0.50000 0.00000 0.00000 1.00000
  P4 P 0.00000 0.00000 0.50000 1.00000
  H1 H 0.39048 0.39048 0.78095 1.00000
  H2 H 0.39048 0.60952 0.00000 1.00000
  H3 H 0.60952 0.39048 0.00000 1.00000
  H4 H 0.60952 0.60952 0.21905 1.00000
  H5 H 0.78095 0.39048 0.39048 1.00000
  H6 H 0.00000 0.39048 0.60952 1.00000
  H7 H 0.00000 0.60952 0.39048 1.00000
  H8 H 0.21905 0.60952 0.60952 1.00000
  H9 H 0.39048 0.78095 0.39048 1.00000
  H10 H 0.60952 0.00000 0.39048 1.00000
  H11 H 0.39048 0.00000 0.60952 1.00000
  H12 H 0.60952 0.21905 0.60952 1.00000
Get direct link