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PH3

Alexandria ALEX

Alex-ID: agm075894430 · Space group: P1 (#1)

Basic Information

Formula
PH3
Alex-ID
agm075894430
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
217.57
ų
Cell a
7.2582
Å
Cell b
7.0241
Å
Cell c
5.5670
Å
α angle
96.33
°
β angle
110.21
°
γ angle
119.55
°

Composition

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

Energy & Stability

Energy above hull
0.0983
eV/atom
Formation energy
-0.0378
eV/atom
Corrected total energy
-61.1206
eV
Raw total energy
-61.1206
eV

Electronic Structure

Indirect band gap
1.8039
eV
Direct band gap
1.9499
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6407_spg1

Decomposition

PH3

Computed at

2025-06-13 13:22:10

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: agm075894430).

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 agm075894430
data_agm075894430
_cell_length_a     7.25818
_cell_length_b     7.02408
_cell_length_c     5.56697
_cell_angle_alpha  96.33433
_cell_angle_beta   110.21471
_cell_angle_gamma  119.54522
_cell_volume       217.57264
_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 0.84018 0.53536 0.92921 1.00000
  P2 P 0.56331 0.49423 0.60290 1.00000
  P3 P 0.31849 0.79844 0.00595 1.00000
  P4 P 0.93930 0.84681 0.23111 1.00000
  H1 H 0.96424 0.27793 0.38716 1.00000
  H2 H 0.29637 0.65979 0.77776 1.00000
  H3 H 0.92706 0.35557 0.42245 1.00000
  H4 H 0.13998 0.86649 0.43424 1.00000
  H5 H 0.14534 0.17766 0.92143 1.00000
  H6 H 0.23648 0.24165 0.87329 1.00000
  H7 H 0.78282 0.71453 0.33955 1.00000
  H8 H 0.39368 0.69696 0.19126 1.00000
  H9 H 0.66897 0.96389 0.65472 1.00000
  H10 H 0.71624 0.09001 0.71375 1.00000
  H11 H 0.55320 0.99365 0.07814 1.00000
  H12 H 0.51433 0.28704 0.43707 1.00000
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