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Co3(PO7)2

Alexandria ALEX

Alex-ID: agm005222319 · Space group: I4/mmm (#139)

Basic Information

Formula
Co3(PO7)2
Alex-ID
agm005222319
Elements
3
Sites
19
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
240.92
ų
Cell a
7.6656
Å
Cell b
7.6656
Å
Cell c
7.6656
Å
α angle
132.40
°
β angle
132.40
°
γ angle
69.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3(PO7)2
Co
3.00 · 15.8%
P
2.00 · 10.5%
O
14.00 · 73.7%

Energy & Stability

Energy above hull
0.4436
eV/atom
Formation energy
-1.1735
eV/atom
Corrected total energy
-123.9030
eV
Raw total energy
-108.4489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
8.0819
Total magnetisation
13.2376
μB

Additional Information

Prototype ID

A2B3C14_14_spg139

Decomposition

Co3(PO4)2 CoPO4 CoO8

Computed at

2023-05-07 23:57:45.780665

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: agm005222319).

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 agm005222319
data_agm005222319
_cell_length_a     7.66556
_cell_length_b     7.66556
_cell_length_c     7.66556
_cell_angle_alpha  132.40216
_cell_angle_beta   132.40216
_cell_angle_gamma  69.59459
_cell_volume       240.92157
_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 0.71060 0.71060 0.00000 1.00000
  Co2 Co 0.28940 0.28940 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.00000 1.00000
  P1 P 0.25000 0.75000 0.50000 1.00000
  P2 P 0.75000 0.25000 0.50000 1.00000
  O1 O 0.37164 0.67459 0.69785 1.00000
  O2 O 0.97674 0.67378 0.30215 1.00000
  O3 O 0.32622 0.62836 0.30295 1.00000
  O4 O 0.32541 0.02326 0.69705 1.00000
  O5 O 0.67378 0.37164 0.69705 1.00000
  O6 O 0.67459 0.97674 0.30295 1.00000
  O7 O 0.02326 0.32622 0.69785 1.00000
  O8 O 0.62836 0.32541 0.30215 1.00000
  O9 O 0.84458 0.84458 0.00000 1.00000
  O10 O 0.15542 0.15542 0.00000 1.00000
  O11 O 0.20071 0.20208 0.40278 1.00000
  O12 O 0.79929 0.79792 0.59722 1.00000
  O13 O 0.20208 0.79929 0.00137 1.00000
  O14 O 0.79792 0.20071 0.99863 1.00000
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