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MgMnCr3CoO9

Alexandria ALEX

Alex-ID: agm011035192 · Space group: P3 (#143)

Alexandria Database API

Basic Information

Formula
MgMnCr3CoO9
Alex-ID
agm011035192
Elements
5
Sites
30
Space group
P3 (#143)
Crystal system
trigonal
Volume
297.38
ų
Cell a
5.0313
Å
Cell b
5.0313
Å
Cell c
13.5652
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMnCr3CoO9
Mg
2.00 · 6.7%
Mn
2.00 · 6.7%
Cr
6.00 · 20.0%
Co
2.00 · 6.7%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-2.1413
eV/atom
Corrected total energy
-247.0027
eV
Raw total energy
-215.1738
eV

Electronic Structure

Indirect band gap
1.3320
eV
Direct band gap
1.3333
eV
DOS at Fermi level
-0.0028
Total magnetisation
5.9687
μB

Additional Information

Prototype ID

ABCD3E9_12_spg143

Decomposition

MgCr2O4 CrO2 Mg3Cr8CoO16 MnO2 Co3O4

Computed at

2024-07-12 23:25:04.280852

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: agm011035192).

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 agm011035192
data_agm011035192
_cell_length_a     5.03125
_cell_length_b     5.03125
_cell_length_c     13.56516
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       297.37754
_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 0.33333 0.66667 0.31034 1.00000
  Mg2 Mg 0.00000 0.00000 0.64468 1.00000
  Mn1 Mn 0.00000 0.00000 0.34657 1.00000
  Mn2 Mn 0.66667 0.33333 0.68524 1.00000
  Cr1 Cr 0.00000 0.00000 0.85312 1.00000
  Cr2 Cr 0.66667 0.33333 0.18096 1.00000
  Cr3 Cr 0.33333 0.66667 0.51421 1.00000
  Cr4 Cr 0.33333 0.66667 0.82002 1.00000
  Cr5 Cr 0.00000 0.00000 0.14489 1.00000
  Cr6 Cr 0.66667 0.33333 0.48560 1.00000
  Co1 Co 0.66667 0.33333 0.98809 1.00000
  Co2 Co 0.33333 0.66667 0.01126 1.00000
  O1 O 0.97448 0.62814 0.07863 1.00000
  O2 O 0.65528 0.97172 0.41695 1.00000
  O3 O 0.31474 0.30482 0.75380 1.00000
  O4 O 0.65365 0.02552 0.07863 1.00000
  O5 O 0.31644 0.34472 0.41695 1.00000
  O6 O 0.99008 0.68526 0.75380 1.00000
  O7 O 0.37186 0.34635 0.07863 1.00000
  O8 O 0.02828 0.68356 0.41695 1.00000
  O9 O 0.69518 0.00992 0.75380 1.00000
  O10 O 0.71086 0.70248 0.24773 1.00000
  O11 O 0.38110 0.03144 0.58643 1.00000
  O12 O 0.02982 0.36552 0.92147 1.00000
  O13 O 0.99162 0.28914 0.24773 1.00000
  O14 O 0.65034 0.61890 0.58643 1.00000
  O15 O 0.33570 0.97018 0.92147 1.00000
  O16 O 0.29752 0.00838 0.24773 1.00000
  O17 O 0.96856 0.34966 0.58643 1.00000
  O18 O 0.63448 0.66430 0.92147 1.00000
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