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CrPO4

Alexandria ALEX

Alex-ID: agm005282409 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CrPO4
Alex-ID
agm005282409
Elements
3
Sites
24
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.06
ų
Cell a
4.8353
Å
Cell b
4.8353
Å
Cell c
12.5701
Å
α angle
84.01
°
β angle
84.01
°
γ angle
100.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrPO4
Cr
4.00 · 16.7%
P
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.2138
eV/atom
Formation energy
-2.3738
eV/atom
Corrected total energy
-196.4343
eV
Raw total energy
-177.1457
eV

Electronic Structure

Indirect band gap
1.9105
eV
Direct band gap
1.9127
eV
DOS at Fermi level
0.0000
Total magnetisation
11.9248
μB

Additional Information

Prototype ID

ABC4_4006_spg12

Decomposition

CrPO4

Computed at

2023-05-10 01:22:31.757214

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: agm005282409).

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 agm005282409
data_agm005282409
_cell_length_a     4.83528
_cell_length_b     4.83528
_cell_length_c     12.57009
_cell_angle_alpha  84.01365
_cell_angle_beta   84.01365
_cell_angle_gamma  100.53204
_cell_volume       285.06488
_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 0.50021 0.99978 0.75001 1.00000
  Cr2 Cr 0.49979 0.00022 0.24999 1.00000
  Cr3 Cr 0.00022 0.49979 0.74999 1.00000
  Cr4 Cr 0.99978 0.50021 0.25001 1.00000
  P1 P 0.65077 0.65037 0.60373 1.00000
  P2 P 0.34923 0.34963 0.39627 1.00000
  P3 P 0.34963 0.34923 0.89627 1.00000
  P4 P 0.65037 0.65077 0.10373 1.00000
  O1 O 0.82037 0.82081 0.19137 1.00000
  O2 O 0.29051 0.65360 0.85298 1.00000
  O3 O 0.65360 0.29051 0.35298 1.00000
  O4 O 0.74432 0.74390 0.48871 1.00000
  O5 O 0.70974 0.34594 0.64702 1.00000
  O6 O 0.17963 0.17919 0.80863 1.00000
  O7 O 0.74390 0.74432 0.98871 1.00000
  O8 O 0.17919 0.17963 0.30863 1.00000
  O9 O 0.25610 0.25568 0.01129 1.00000
  O10 O 0.34640 0.70949 0.64702 1.00000
  O11 O 0.70949 0.34640 0.14702 1.00000
  O12 O 0.29026 0.65406 0.35298 1.00000
  O13 O 0.34594 0.70974 0.14702 1.00000
  O14 O 0.65406 0.29026 0.85298 1.00000
  O15 O 0.25568 0.25610 0.51129 1.00000
  O16 O 0.82081 0.82037 0.69137 1.00000
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