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CrPO4F

Alexandria ALEX

Alex-ID: agm003214404 · Space group: C2/c (#15)

Basic Information

Formula
CrPO4F
Alex-ID
agm003214404
Elements
4
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
174.74
ų
Cell a
5.2051
Å
Cell b
5.2087
Å
Cell c
7.3138
Å
α angle
107.41
°
β angle
107.49
°
γ angle
97.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrPO4F
Cr
2.00 · 14.3%
P
2.00 · 14.3%
O
8.00 · 57.1%
F
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-2.4622
eV/atom
Corrected total energy
-107.0447
eV
Raw total energy
-97.4004
eV

Electronic Structure

Indirect band gap
0.0149
eV
Direct band gap
0.0946
eV
DOS at Fermi level
2.8984
Total magnetisation
3.9963
μB

Additional Information

Prototype ID

ABCD4_71_spg2

Decomposition

CrPO4 CrOF3 Cr2O7 Cr(PO3)3

Computed at

2021-12-05 19:11:14.239979

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: agm003214404).

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 agm003214404
data_agm003214404
_cell_length_a     5.20508
_cell_length_b     5.20866
_cell_length_c     7.31376
_cell_angle_alpha  107.41415
_cell_angle_beta   107.48976
_cell_angle_gamma  97.88697
_cell_volume       174.74025
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  P1 P 0.33285 0.66542 0.75096 1.00000
  P2 P 0.66715 0.33458 0.24904 1.00000
  O1 O 0.63671 0.74495 0.89745 1.00000
  O2 O 0.29440 0.84763 0.61573 1.00000
  O3 O 0.26038 0.36119 0.60740 1.00000
  O4 O 0.85365 0.29845 0.11705 1.00000
  O5 O 0.14635 0.70155 0.88295 1.00000
  O6 O 0.73962 0.63881 0.39260 1.00000
  O7 O 0.70560 0.15237 0.38427 1.00000
  O8 O 0.36329 0.25505 0.10255 1.00000
  F1 F 0.08880 0.91482 0.25079 1.00000
  F2 F 0.91120 0.08518 0.74921 1.00000
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