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MgCoPO5

Alexandria ALEX

Alex-ID: agm005282214 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
MgCoPO5
Alex-ID
agm005282214
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
177.55
ų
Cell a
5.3310
Å
Cell b
5.5118
Å
Cell c
6.7771
Å
α angle
106.41
°
β angle
106.08
°
γ angle
98.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCoPO5
Mg
2.00 · 12.5%
Co
2.00 · 12.5%
P
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0692
eV/atom
Formation energy
-2.4096
eV/atom
Corrected total energy
-116.3914
eV
Raw total energy
-105.6205
eV

Electronic Structure

Indirect band gap
1.0141
eV
Direct band gap
1.0560
eV
DOS at Fermi level
-0.0320
Total magnetisation
6.0417
μB

Additional Information

Prototype ID

ABCD5_35_spg9

Decomposition

Mg3Co3(PO4)4 CoO8 Mg3(PO4)2 Co3O4

Computed at

2023-05-07 10:25:38.377716

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: agm005282214).

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 agm005282214
data_agm005282214
_cell_length_a     5.33099
_cell_length_b     5.51180
_cell_length_c     6.77706
_cell_angle_alpha  106.40558
_cell_angle_beta   106.07604
_cell_angle_gamma  98.95125
_cell_volume       177.55243
_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 0.25436 0.62890 0.73695 1.00000
  Mg2 Mg 0.74564 0.37110 0.26305 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  P1 P 0.67477 0.39454 0.75912 1.00000
  P2 P 0.32523 0.60546 0.24088 1.00000
  O1 O 0.75763 0.28068 0.94309 1.00000
  O2 O 0.86024 0.35404 0.61429 1.00000
  O3 O 0.24237 0.71932 0.05691 1.00000
  O4 O 0.13976 0.64596 0.38571 1.00000
  O5 O 0.62716 0.71373 0.38224 1.00000
  O6 O 0.31615 0.30637 0.14788 1.00000
  O7 O 0.37284 0.28627 0.61776 1.00000
  O8 O 0.68385 0.69363 0.85212 1.00000
  O9 O 0.90622 0.06531 0.24689 1.00000
  O10 O 0.09378 0.93469 0.75311 1.00000
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