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POF

Alexandria ALEX

Alex-ID: agm005692706 · Space group: P-1 (#2)

Basic Information

Formula
POF
Alex-ID
agm005692706
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
113.54
ų
Cell a
4.8787
Å
Cell b
10.7714
Å
Cell c
8.1027
Å
α angle
137.71
°
β angle
55.46
°
γ angle
154.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
POF
P
2.00 · 33.3%
O
2.00 · 33.3%
F
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1503
eV/atom
Formation energy
-2.1962
eV/atom
Corrected total energy
-36.7546
eV
Raw total energy
-35.3500
eV

Electronic Structure

Indirect band gap
3.0641
eV
Direct band gap
3.6888
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_99_spg129

Decomposition

P2O3F4 P2O5 P

Computed at

2023-06-18 05:57:38.989425

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: agm005692706).

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 agm005692706
data_agm005692706
_cell_length_a     4.87866
_cell_length_b     10.77144
_cell_length_c     8.10272
_cell_angle_alpha  137.71371
_cell_angle_beta   55.45582
_cell_angle_gamma  154.86891
_cell_volume       113.53748
_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 0.48637 0.83343 0.21166 1.00000
  P2 P 0.51363 0.16657 0.78834 1.00000
  O1 O 0.31122 0.61249 0.89016 1.00000
  O2 O 0.68878 0.38751 0.10984 1.00000
  F1 F 0.94269 0.91443 0.24374 1.00000
  F2 F 0.05731 0.08557 0.75626 1.00000
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