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Mn4Co3O7

Alexandria ALEX

Alex-ID: agm009604205 · Space group: Immm (#71)

Basic Information

Formula
Mn4Co3O7
Alex-ID
agm009604205
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
142.04
ų
Cell a
11.0005
Å
Cell b
11.0005
Å
Cell c
11.0005
Å
α angle
164.06
°
β angle
157.13
°
γ angle
28.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Co3O7
Mn
4.00 · 28.6%
Co
3.00 · 21.4%
O
7.00 · 50.0%

Energy & Stability

Energy above hull
0.7386
eV/atom
Formation energy
-0.9290
eV/atom
Corrected total energy
-105.7624
eV
Raw total energy
-88.5009
eV

Electronic Structure

Indirect band gap
0.8633
eV
Direct band gap
0.9934
eV
DOS at Fermi level
-0.0315
Total magnetisation
5.0221
μB

Additional Information

Prototype ID

A3B4C7_6_spg71

Decomposition

CoO MnO

Computed at

2024-04-10 10:09:28.712641

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: agm009604205).

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 agm009604205
data_agm009604205
_cell_length_a     11.00047
_cell_length_b     11.00047
_cell_length_c     11.00047
_cell_angle_alpha  164.05887
_cell_angle_beta   157.12824
_cell_angle_gamma  28.00318
_cell_volume       142.04286
_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 0.21167 0.21167 0.00000 1.00000
  Mn2 Mn 0.06979 0.06979 0.00000 1.00000
  Mn3 Mn 0.93021 0.93021 0.00000 1.00000
  Mn4 Mn 0.78833 0.78833 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.63901 0.63901 0.00000 1.00000
  Co3 Co 0.36099 0.36099 0.00000 1.00000
  O1 O 0.57021 0.07021 0.50000 1.00000
  O2 O 0.42979 0.92979 0.50000 1.00000
  O3 O 0.28685 0.78685 0.50000 1.00000
  O4 O 0.71315 0.21315 0.50000 1.00000
  O5 O 0.00000 0.50000 0.50000 1.00000
  O6 O 0.13589 0.63589 0.50000 1.00000
  O7 O 0.86411 0.36411 0.50000 1.00000
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