Co3Cu(PO4)4

Alexandria ALEX

Alex-ID: agm005268317 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

Co3Cu(PO4)4

Alex-ID

agm005268317

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

292.63

Å³

Cell a

5.9121

Cell b

4.9454

Cell c

10.0362

α angle

85.77

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Co3Cu(PO4)4

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0561

eV/atom

Formation energy

-2.0120

eV/atom

Corrected total energy

-174.7905

Raw total energy

-157.9318

Electronic Structure

Indirect band gap

0.0099

Direct band gap

0.0225

DOS at Fermi level

4.3072

Total magnetisation

-10.1918

μB

Additional Information

Prototype ID

AB3C4D16_3_spg6

Decomposition

Cu2PO5 CoPO4 CuO5 Co(PO3)2

Computed at

2023-05-10 00:11:55.372307

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: agm005268317).

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 agm005268317
data_agm005268317
_cell_length_a     5.91208
_cell_length_b     4.94543
_cell_length_c     10.03616
_cell_angle_alpha  85.76652
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       292.63438
_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 0.12057 0.29632 1.00000
  Co2 Co 0.00000 0.44041 0.79250 1.00000
  Co3 Co 0.50000 0.56276 0.20978 1.00000
  Cu1 Cu 0.50000 0.85663 0.69360 1.00000
  P1 P 0.50000 0.05978 0.39544 1.00000
  P2 P 0.50000 0.40056 0.90100 1.00000
  P3 P 0.00000 0.60503 0.09828 1.00000
  P4 P 0.00000 0.93900 0.60458 1.00000
  O1 O 0.50000 0.10552 0.54610 1.00000
  O2 O 0.69766 0.22943 0.32360 1.00000
  O3 O 0.30234 0.22943 0.32360 1.00000
  O4 O 0.00000 0.23772 0.62691 1.00000
  O5 O 0.00000 0.29043 0.12677 1.00000
  O6 O 0.71321 0.27505 0.83859 1.00000
  O7 O 0.28679 0.27505 0.83859 1.00000
  O8 O 0.50000 0.35182 0.05356 1.00000
  O9 O 0.00000 0.66649 0.94722 1.00000
  O10 O 0.20990 0.73051 0.16656 1.00000
  O11 O 0.79010 0.73051 0.16656 1.00000
  O12 O 0.50000 0.71422 0.86795 1.00000
  O13 O 0.50000 0.75998 0.37409 1.00000
  O14 O 0.19464 0.76448 0.67708 1.00000
  O15 O 0.80536 0.76448 0.67708 1.00000
  O16 O 0.00000 0.89014 0.45424 1.00000

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