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CoPO4

Alexandria ALEX

Alex-ID: agm005236069 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
CoPO4
Alex-ID
agm005236069
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
270.61
ų
Cell a
4.7452
Å
Cell b
6.5739
Å
Cell c
8.6748
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoPO4
Co
4.00 · 16.7%
P
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-2.1095
eV/atom
Corrected total energy
-180.0941
eV
Raw total energy
-161.3614
eV

Electronic Structure

Indirect band gap
0.7536
eV
Direct band gap
0.7844
eV
DOS at Fermi level
-0.0837
Total magnetisation
15.9661
μB

Additional Information

Prototype ID

ABC4_314_spg62

Decomposition

CoPO4

Computed at

2022-12-12 22:39:49.431984

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: agm005236069).

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 agm005236069
data_agm005236069
_cell_length_a     4.74520
_cell_length_b     6.57387
_cell_length_c     8.67485
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.60579
_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
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  Co4 Co 0.50000 0.00000 0.50000 1.00000
  P1 P 0.46700 0.25000 0.17572 1.00000
  P2 P 0.96700 0.75000 0.32428 1.00000
  P3 P 0.03300 0.25000 0.67572 1.00000
  P4 P 0.53300 0.75000 0.82428 1.00000
  O1 O 0.77619 0.25000 0.11761 1.00000
  O2 O 0.31657 0.44365 0.11714 1.00000
  O3 O 0.31657 0.05635 0.11714 1.00000
  O4 O 0.93584 0.75000 0.14485 1.00000
  O5 O 0.43584 0.25000 0.35515 1.00000
  O6 O 0.81657 0.55635 0.38286 1.00000
  O7 O 0.81657 0.94365 0.38286 1.00000
  O8 O 0.27619 0.75000 0.38239 1.00000
  O9 O 0.72381 0.25000 0.61761 1.00000
  O10 O 0.18343 0.05635 0.61714 1.00000
  O11 O 0.18343 0.44365 0.61714 1.00000
  O12 O 0.56416 0.75000 0.64485 1.00000
  O13 O 0.06416 0.25000 0.85515 1.00000
  O14 O 0.68343 0.94365 0.88286 1.00000
  O15 O 0.68343 0.55635 0.88286 1.00000
  O16 O 0.22381 0.75000 0.88239 1.00000
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