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P3H9O2

Alexandria ALEX

Alex-ID: agm006190983 · Space group: P-3m1 (#164)

Basic Information

Formula
P3H9O2
Alex-ID
agm006190983
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
126.85
ų
Cell a
3.5066
Å
Cell b
3.5066
Å
Cell c
11.9120
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P3H9O2
O
2.00 · 14.3%
P
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.6184
eV/atom
Formation energy
-0.0390
eV/atom
Corrected total energy
-55.8493
eV
Raw total energy
-54.4448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0878
eV
DOS at Fermi level
3.7348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_423_spg164

Decomposition

PH3 H2O P

Computed at

2024-02-02 05:10:25

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: agm006190983).

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 agm006190983
data_agm006190983
_cell_length_a     3.50664
_cell_length_b     3.50665
_cell_length_c     11.91197
_cell_angle_alpha  89.99913
_cell_angle_beta   90.00030
_cell_angle_gamma  119.99982
_cell_volume       126.85239
_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
  O1 O 0.33333 0.66667 0.76149 1.00000
  O2 O 0.66667 0.33333 0.23851 1.00000
  P1 P 0.33333 0.66665 0.45035 1.00000
  P2 P 1.00000 1.00000 0.00000 1.00000
  P3 P 0.66667 0.33335 0.54965 1.00000
  H1 H 0.81865 0.63730 0.27756 1.00000
  H2 H 0.81865 0.18135 0.27757 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.18135 0.81865 0.72243 1.00000
  H5 H 0.63730 0.81864 0.72243 1.00000
  H6 H 0.36270 0.18136 0.27757 1.00000
  H7 H 0.18135 0.36270 0.72244 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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