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PO4

Alexandria ALEX

Alex-ID: agm005279765 · Space group: P2_1/c (#14)

Basic Information

Formula
PO4
Alex-ID
agm005279765
Elements
2
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
390.44
ų
Cell a
5.4720
Å
Cell b
5.9434
Å
Cell c
12.0092
Å
α angle
88.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PO4
P
4.00 · 20.0%
O
16.00 · 80.0%

Energy & Stability

Energy above hull
0.3677
eV/atom
Formation energy
-1.3396
eV/atom
Corrected total energy
-127.7627
eV
Raw total energy
-116.5260
eV

Electronic Structure

Indirect band gap
0.9957
eV
Direct band gap
0.9986
eV
DOS at Fermi level
-0.0833
Total magnetisation
12.2662
μB

Additional Information

Prototype ID

AB4_1582_spg14

Decomposition

P2O5 O2

Computed at

2023-05-08 12:54:36.872511

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: agm005279765).

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 agm005279765
data_agm005279765
_cell_length_a     5.47201
_cell_length_b     5.94344
_cell_length_c     12.00923
_cell_angle_alpha  88.53313
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       390.44317
_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 0.69312 0.75753 0.13358 1.00000
  P2 P 0.19312 0.24247 0.36642 1.00000
  P3 P 0.30688 0.24247 0.86642 1.00000
  P4 P 0.80688 0.75753 0.63358 1.00000
  O1 O 0.74343 0.55078 0.06248 1.00000
  O2 O 0.24343 0.44922 0.43752 1.00000
  O3 O 0.25657 0.44922 0.93752 1.00000
  O4 O 0.75657 0.55078 0.56248 1.00000
  O5 O 0.74344 0.97304 0.06354 1.00000
  O6 O 0.24344 0.02696 0.43646 1.00000
  O7 O 0.25656 0.02696 0.93646 1.00000
  O8 O 0.75656 0.97304 0.56354 1.00000
  O9 O 0.86266 0.75141 0.23594 1.00000
  O10 O 0.36266 0.24859 0.26406 1.00000
  O11 O 0.13734 0.24859 0.76406 1.00000
  O12 O 0.63734 0.75141 0.73594 1.00000
  O13 O 0.42633 0.75463 0.17410 1.00000
  O14 O 0.92633 0.24537 0.32590 1.00000
  O15 O 0.57367 0.24537 0.82590 1.00000
  O16 O 0.07367 0.75463 0.67410 1.00000
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