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Co(PO3)4

Alexandria ALEX

Alex-ID: agm005223911 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Co(PO3)4
Alex-ID
agm005223911
Elements
3
Sites
34
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
456.43
ų
Cell a
7.5790
Å
Cell b
7.5790
Å
Cell c
10.1270
Å
α angle
67.07
°
β angle
67.07
°
γ angle
61.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co(PO3)4
Co
2.00 · 5.9%
P
8.00 · 23.5%
O
24.00 · 70.6%

Energy & Stability

Energy above hull
0.0653
eV/atom
Formation energy
-2.2510
eV/atom
Corrected total energy
-253.0564
eV
Raw total energy
-232.4534
eV

Electronic Structure

Indirect band gap
0.8535
eV
Direct band gap
0.8535
eV
DOS at Fermi level
-0.1466
Total magnetisation
9.8141
μB

Additional Information

Prototype ID

AB4C12_11_spg15

Decomposition

Co(PO3)3 CoO8 P2O5

Computed at

2024-10-14 04:18:00

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: agm005223911).

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 agm005223911
data_agm005223911
_cell_length_a     7.57904
_cell_length_b     7.57904
_cell_length_c     10.12698
_cell_angle_alpha  67.07078
_cell_angle_beta   67.07078
_cell_angle_gamma  61.70674
_cell_volume       456.43474
_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 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  P1 P 0.76630 0.26324 0.48277 1.00000
  P2 P 0.73676 0.23370 0.01723 1.00000
  P3 P 0.69523 0.65559 0.81740 1.00000
  P4 P 0.26324 0.76630 0.98277 1.00000
  P5 P 0.23370 0.73676 0.51723 1.00000
  P6 P 0.34441 0.30477 0.68260 1.00000
  P7 P 0.65559 0.69523 0.31740 1.00000
  P8 P 0.30477 0.34441 0.18260 1.00000
  O1 O 0.67828 0.45959 0.35028 1.00000
  O2 O 0.19798 0.34495 0.34088 1.00000
  O3 O 0.80202 0.65505 0.65912 1.00000
  O4 O 0.82188 0.33528 0.57491 1.00000
  O5 O 0.33528 0.82188 0.07491 1.00000
  O6 O 0.45959 0.67828 0.85028 1.00000
  O7 O 0.30433 0.18125 0.13197 1.00000
  O8 O 0.20262 0.56777 0.07641 1.00000
  O9 O 0.56777 0.20262 0.57641 1.00000
  O10 O 0.09253 0.92516 0.90586 1.00000
  O11 O 0.32172 0.54041 0.64972 1.00000
  O12 O 0.34495 0.19798 0.84088 1.00000
  O13 O 0.81875 0.69567 0.36803 1.00000
  O14 O 0.07484 0.90747 0.59414 1.00000
  O15 O 0.92516 0.09253 0.40586 1.00000
  O16 O 0.66472 0.17812 0.92509 1.00000
  O17 O 0.65505 0.80202 0.15912 1.00000
  O18 O 0.17812 0.66472 0.42509 1.00000
  O19 O 0.90747 0.07484 0.09414 1.00000
  O20 O 0.43223 0.79738 0.42359 1.00000
  O21 O 0.79738 0.43223 0.92359 1.00000
  O22 O 0.69567 0.81875 0.86803 1.00000
  O23 O 0.54041 0.32172 0.14972 1.00000
  O24 O 0.18125 0.30433 0.63197 1.00000
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