Co3Sb(PO4)4

Alexandria ALEX

Alex-ID: agm005264641 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

Co3Sb(PO4)4

Alex-ID

agm005264641

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

281.60

Å³

Cell a

5.8802

Cell b

4.8567

Cell c

9.8619

α angle

91.05

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Co3Sb(PO4)4

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.1398

eV/atom

Formation energy

-2.0937

eV/atom

Corrected total energy

-176.7141

Raw total energy

-159.8554

Electronic Structure

Indirect band gap

0.3634

Direct band gap

0.5091

DOS at Fermi level

0.1956

Total magnetisation

1.9961

μB

Additional Information

Prototype ID

AB3C4D16_3_spg6

Decomposition

CoPO4 CoSb3(PO4)6 Co3(PO4)2

Computed at

2023-05-09 23:33:17.090350

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: agm005264641).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005264641
data_agm005264641
_cell_length_a     5.88025
_cell_length_b     4.85674
_cell_length_c     9.86190
_cell_angle_alpha  91.05051
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.59681
_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 0.06438 0.27179 1.00000
  Co2 Co 0.00000 0.42002 0.78466 1.00000
  Co3 Co 0.50000 0.57583 0.22893 1.00000
  Sb1 Sb 0.50000 0.94632 0.71650 1.00000
  P1 P 0.50000 0.10391 0.40081 1.00000
  P2 P 0.50000 0.38474 0.91100 1.00000
  P3 P 0.00000 0.61373 0.09594 1.00000
  P4 P 0.00000 0.90105 0.58537 1.00000
  O1 O 0.50000 0.19270 0.56078 1.00000
  O2 O 0.70907 0.24491 0.33546 1.00000
  O3 O 0.29093 0.24491 0.33546 1.00000
  O4 O 0.00000 0.20655 0.61712 1.00000
  O5 O 0.00000 0.30218 0.11872 1.00000
  O6 O 0.69940 0.22344 0.83151 1.00000
  O7 O 0.30060 0.22344 0.83151 1.00000
  O8 O 0.50000 0.34720 0.05960 1.00000
  O9 O 0.00000 0.66135 0.94188 1.00000
  O10 O 0.20442 0.76686 0.16797 1.00000
  O11 O 0.79558 0.76686 0.16797 1.00000
  O12 O 0.50000 0.69481 0.87388 1.00000
  O13 O 0.50000 0.79225 0.39825 1.00000
  O14 O 0.20865 0.74988 0.66351 1.00000
  O15 O 0.79135 0.74988 0.66351 1.00000
  O16 O 0.00000 0.82277 0.43786 1.00000

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