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AsP(O2F)2

Alexandria ALEX

Alex-ID: agm004852296 · Space group: Pmn2_1 (#31)

Basic Information

Formula
AsP(O2F)2
Alex-ID
agm004852296
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
234.63
ų
Cell a
6.7036
Å
Cell b
6.8939
Å
Cell c
5.0770
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsP(O2F)2
As
2.00 · 12.5%
P
2.00 · 12.5%
O
8.00 · 50.0%
F
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1330
eV/atom
Formation energy
-2.1218
eV/atom
Corrected total energy
-99.4161
eV
Raw total energy
-93.7978
eV

Electronic Structure

Indirect band gap
1.5276
eV
Direct band gap
1.5276
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_717_spg31

Decomposition

AsPO5 AsF5 POF3

Computed at

2022-07-18 18:24:34.844396

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: agm004852296).

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 agm004852296
data_agm004852296
_cell_length_a     6.70358
_cell_length_b     6.89394
_cell_length_c     5.07705
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.63130
_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
  As1 As 0.78114 0.22786 0.50000 1.00000
  As2 As 0.28114 0.77214 0.00000 1.00000
  P1 P 0.47274 0.91221 0.50000 1.00000
  P2 P 0.97274 0.08779 0.00000 1.00000
  O1 O 0.20102 0.01437 0.00000 1.00000
  O2 O 0.70102 0.98563 0.50000 1.00000
  O3 O 0.32244 0.06555 0.50000 1.00000
  O4 O 0.82244 0.93445 0.00000 1.00000
  O5 O 0.47814 0.77316 0.75370 1.00000
  O6 O 0.97814 0.22684 0.25370 1.00000
  O7 O 0.97814 0.22684 0.74630 1.00000
  O8 O 0.47814 0.77316 0.24630 1.00000
  F1 F 0.63316 0.34635 0.26689 1.00000
  F2 F 0.63316 0.34635 0.73311 1.00000
  F3 F 0.13316 0.65365 0.76689 1.00000
  F4 F 0.13316 0.65365 0.23311 1.00000
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