MnCo(PO4)2

Alexandria ALEX

Alex-ID: agm005281312 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

MnCo(PO4)2

Alex-ID

agm005281312

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

282.75

Å³

Cell a

5.9177

Cell b

4.8372

Cell c

9.8807

α angle

88.58

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MnCo(PO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0313

eV/atom

Formation energy

-2.2528

eV/atom

Corrected total energy

-187.6257

Raw total energy

-169.2794

Electronic Structure

Indirect band gap

0.6786

Direct band gap

0.8100

DOS at Fermi level

-0.1104

Total magnetisation

15.9831

μB

Additional Information

Prototype ID

ABC2D8_55_spg11

Decomposition

CoPO4 MnPO4

Computed at

2023-05-10 03:02:15.466714

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: agm005281312).

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 agm005281312
data_agm005281312
_cell_length_a     5.91770
_cell_length_b     4.83717
_cell_length_c     9.88072
_cell_angle_alpha  88.57933
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.74768
_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
  Mn1 Mn 0.75000 0.57661 0.78494 1.00000
  Mn2 Mn 0.25000 0.42339 0.21506 1.00000
  Co1 Co 0.25000 0.06713 0.71716 1.00000
  Co2 Co 0.75000 0.93287 0.28284 1.00000
  P1 P 0.25000 0.59727 0.90252 1.00000
  P2 P 0.75000 0.09833 0.59542 1.00000
  P3 P 0.25000 0.90167 0.40458 1.00000
  P4 P 0.75000 0.40273 0.09748 1.00000
  O1 O 0.75000 0.34582 0.94450 1.00000
  O2 O 0.25000 0.28650 0.88059 1.00000
  O3 O 0.04882 0.75408 0.83050 1.00000
  O4 O 0.45118 0.75408 0.83050 1.00000
  O5 O 0.95652 0.23748 0.66815 1.00000
  O6 O 0.54348 0.23748 0.66815 1.00000
  O7 O 0.75000 0.78152 0.61929 1.00000
  O8 O 0.25000 0.83750 0.55658 1.00000
  O9 O 0.75000 0.16250 0.44342 1.00000
  O10 O 0.25000 0.21848 0.38071 1.00000
  O11 O 0.04348 0.76252 0.33185 1.00000
  O12 O 0.45652 0.76252 0.33185 1.00000
  O13 O 0.54882 0.24592 0.16950 1.00000
  O14 O 0.95118 0.24592 0.16950 1.00000
  O15 O 0.75000 0.71350 0.11941 1.00000
  O16 O 0.25000 0.65418 0.05550 1.00000

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