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Co3(PO4)4

Alexandria ALEX

Alex-ID: agm005247212 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Co3(PO4)4
Alex-ID
agm005247212
Elements
3
Sites
23
Space group
P1 (#1)
Crystal system
triclinic
Volume
301.71
ų
Cell a
4.9711
Å
Cell b
7.8578
Å
Cell c
7.7931
Å
α angle
83.56
°
β angle
90.53
°
γ angle
85.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3(PO4)4
Co
3.00 · 13.0%
P
4.00 · 17.4%
O
16.00 · 69.6%

Energy & Stability

Energy above hull
0.1702
eV/atom
Formation energy
-1.9093
eV/atom
Corrected total energy
-166.2549
eV
Raw total energy
-149.3962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0343
eV
DOS at Fermi level
7.1071
Total magnetisation
2.3892
μB

Additional Information

Prototype ID

A3B4C16_33_spg1

Decomposition

Co(PO3)2 CoPO4 CoO8

Computed at

2023-05-09 12:51:11.840313

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: agm005247212).

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 agm005247212
data_agm005247212
_cell_length_a     4.97111
_cell_length_b     7.85782
_cell_length_c     7.79314
_cell_angle_alpha  83.56150
_cell_angle_beta   90.53478
_cell_angle_gamma  85.98912
_cell_volume       301.71024
_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 0.98964 0.45372 0.45881 1.00000
  Co2 Co 0.61716 0.63928 0.90822 1.00000
  Co3 Co 0.50626 0.01262 0.01065 1.00000
  P1 P 0.49252 0.68567 0.29018 1.00000
  P2 P 0.98888 0.16585 0.18544 1.00000
  P3 P 0.01555 0.85489 0.82885 1.00000
  P4 P 0.50843 0.31024 0.68891 1.00000
  O1 O 0.03932 0.33767 0.25241 1.00000
  O2 O 0.82089 0.86487 0.98803 1.00000
  O3 O 0.97407 0.01404 0.69825 1.00000
  O4 O 0.52617 0.58052 0.13312 1.00000
  O5 O 0.20605 0.33999 0.63653 1.00000
  O6 O 0.25710 0.62977 0.40102 1.00000
  O7 O 0.74980 0.65162 0.40625 1.00000
  O8 O 0.68344 0.31853 0.52921 1.00000
  O9 O 0.17529 0.13961 0.03103 1.00000
  O10 O 0.54517 0.12129 0.78417 1.00000
  O11 O 0.57657 0.43640 0.81719 1.00000
  O12 O 0.93847 0.68133 0.77121 1.00000
  O13 O 0.03144 0.01003 0.32646 1.00000
  O14 O 0.68726 0.17257 0.12219 1.00000
  O15 O 0.32217 0.83423 0.89081 1.00000
  O16 O 0.45498 0.88252 0.22913 1.00000
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