Mg3Co3(PO4)4

Alexandria ALEX

Alex-ID: agm016510992 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Mg3Co3(PO4)4

Alex-ID

agm016510992

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

330.38

Å³

Cell a

5.1083

Cell b

7.7375

Cell c

8.3858

α angle

89.98

β angle

89.87

γ angle

85.38

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg3Co3(PO4)4

3.00 · 11.5%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.6341

eV/atom

Corrected total energy

-195.6115

Raw total energy

-178.7529

Electronic Structure

Indirect band gap

2.9734

Direct band gap

2.9869

DOS at Fermi level

0.0000

Total magnetisation

9.0131

μB

Additional Information

Prototype ID

A3B3C4D16_8_spg1

Decomposition

Mg3Co3(PO4)4

Computed at

2025-03-01 04:43:06

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: agm016510992).

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 agm016510992
data_agm016510992
_cell_length_a     5.10835
_cell_length_b     7.73754
_cell_length_c     8.38584
_cell_angle_alpha  89.97723
_cell_angle_beta   89.87092
_cell_angle_gamma  85.37888
_cell_volume       330.38080
_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
  Mg1 Mg 0.00075 0.50105 0.49975 1.00000
  Mg2 Mg 0.49954 0.99925 0.99879 1.00000
  Mg3 Mg 0.59034 0.89017 0.35590 1.00000
  Co1 Co 0.09272 0.38622 0.14103 1.00000
  Co2 Co 0.40979 0.11323 0.64096 1.00000
  Co3 Co 0.90901 0.61435 0.85852 1.00000
  P1 P 0.53652 0.29981 0.30668 1.00000
  P2 P 0.03364 0.79766 0.19559 1.00000
  P3 P 0.46541 0.70150 0.69289 1.00000
  P4 P 0.96472 0.20081 0.80606 1.00000
  O1 O 0.55259 0.14072 0.42098 1.00000
  O2 O 0.05114 0.64010 0.07855 1.00000
  O3 O 0.45303 0.85819 0.57570 1.00000
  O4 O 0.94948 0.35987 0.92108 1.00000
  O5 O 0.32106 0.43872 0.36069 1.00000
  O6 O 0.81325 0.93444 0.14281 1.00000
  O7 O 0.68081 0.56153 0.64007 1.00000
  O8 O 0.17983 0.06212 0.86102 1.00000
  O9 O 0.44587 0.23995 0.13835 1.00000
  O10 O 0.94159 0.73813 0.36298 1.00000
  O11 O 0.55546 0.76112 0.86125 1.00000
  O12 O 0.05602 0.25938 0.63759 1.00000
  O13 O 0.80837 0.37471 0.30494 1.00000
  O14 O 0.30293 0.87437 0.19795 1.00000
  O15 O 0.19316 0.62700 0.69445 1.00000
  O16 O 0.69296 0.12561 0.80543 1.00000

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