MgCo4O9

Alexandria ALEX

Alex-ID: agm005266786 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula

MgCo4O9

Alex-ID

agm005266786

Elements

Sites

Space group

P2/c (#13)

Crystal system

monoclinic

Volume

323.36

Å³

Cell a

4.8263

Cell b

8.1746

Cell c

11.5287

α angle

45.31

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgCo4O9

2.00 · 7.1%

8.00 · 28.6%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.2892

eV/atom

Formation energy

-1.1768

eV/atom

Corrected total energy

-182.3770

Raw total energy

-154.7438

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0078

DOS at Fermi level

12.1998

Total magnetisation

24.0000

μB

Additional Information

Prototype ID

AB4C9_4_spg85

Decomposition

Mg(CoO2)2 CoO8 Co3O4

Computed at

2023-05-12 05:26:18.315297

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: agm005266786).

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 agm005266786
data_agm005266786
_cell_length_a     4.82628
_cell_length_b     8.17462
_cell_length_c     11.52869
_cell_angle_alpha  45.31102
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       323.36274
_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 0.64692 0.49980 0.25016 1.00000
  Mg2 Mg 0.35308 0.49980 0.75016 1.00000
  Co1 Co 0.11257 0.12578 0.33851 1.00000
  Co2 Co 0.87592 0.69526 0.46619 1.00000
  Co3 Co 0.12408 0.69526 0.96619 1.00000
  Co4 Co 0.88743 0.12578 0.83851 1.00000
  Co5 Co 0.11219 0.87422 0.16143 1.00000
  Co6 Co 0.12277 0.30495 0.53371 1.00000
  Co7 Co 0.88781 0.87422 0.66143 1.00000
  Co8 Co 0.87723 0.30495 0.03371 1.00000
  O1 O 0.98683 0.00004 0.24990 1.00000
  O2 O 0.01317 0.00004 0.74990 1.00000
  O3 O 0.54952 0.34240 0.97395 1.00000
  O4 O 0.55747 0.80175 0.68352 1.00000
  O5 O 0.55706 0.19804 0.81677 1.00000
  O6 O 0.54835 0.65750 0.52629 1.00000
  O7 O 0.45165 0.65750 0.02629 1.00000
  O8 O 0.44294 0.19804 0.31677 1.00000
  O9 O 0.44253 0.80175 0.18352 1.00000
  O10 O 0.45048 0.34240 0.47395 1.00000
  O11 O 0.94442 0.60255 0.35242 1.00000
  O12 O 0.93692 0.81299 0.04271 1.00000
  O13 O 0.93655 0.18717 0.45720 1.00000
  O14 O 0.94537 0.39746 0.14734 1.00000
  O15 O 0.05558 0.60255 0.85242 1.00000
  O16 O 0.06345 0.18717 0.95720 1.00000
  O17 O 0.06308 0.81299 0.54271 1.00000
  O18 O 0.05463 0.39746 0.64734 1.00000

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