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PH3

Alexandria ALEX

Alex-ID: agm071036744 · Space group: P1 (#1)

Basic Information

Formula
PH3
Alex-ID
agm071036744
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
226.26
ų
Cell a
4.5712
Å
Cell b
7.1018
Å
Cell c
7.1313
Å
α angle
77.78
°
β angle
89.63
°
γ angle
90.08
°

Composition

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

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.1257
eV/atom
Corrected total energy
-62.5271
eV
Raw total energy
-62.5271
eV

Electronic Structure

Indirect band gap
4.4316
eV
Direct band gap
4.4316
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5176_spg1

Decomposition

PH3

Computed at

2024-08-07 20:30:38.200852

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: agm071036744).

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 agm071036744
data_agm071036744
_cell_length_a     4.57120
_cell_length_b     7.10184
_cell_length_c     7.13135
_cell_angle_alpha  77.77932
_cell_angle_beta   89.62842
_cell_angle_gamma  90.08348
_cell_volume       226.25988
_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 0.04677 0.23274 0.99249 1.00000
  P2 P 0.46253 0.23158 0.45626 1.00000
  P3 P 0.04524 0.76467 0.50682 1.00000
  P4 P 0.46531 0.76612 0.04596 1.00000
  H1 H 0.67808 0.08684 0.51830 1.00000
  H2 H 0.84211 0.30760 0.84473 1.00000
  H3 H 0.67931 0.91372 0.98597 1.00000
  H4 H 0.83354 0.69450 0.65365 1.00000
  H5 H 0.65550 0.61883 0.00743 1.00000
  H6 H 0.84207 0.24304 0.14197 1.00000
  H7 H 0.83809 0.77103 0.35671 1.00000
  H8 H 0.64414 0.38123 0.49864 1.00000
  H9 H 0.14253 0.57583 0.49817 1.00000
  H10 H 0.16795 0.41800 0.99259 1.00000
  H11 H 0.32189 0.19665 0.64003 1.00000
  H12 H 0.33493 0.79762 0.86027 1.00000
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