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Mn3Cr2Co3O16

Alexandria ALEX

Alex-ID: agm005280378 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Mn3Cr2Co3O16
Alex-ID
agm005280378
Elements
4
Sites
24
Space group
Cm (#8)
Crystal system
monoclinic
Volume
247.54
ų
Cell a
5.6811
Å
Cell b
5.6811
Å
Cell c
8.8627
Å
α angle
89.69
°
β angle
89.69
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Cr2Co3O16
Mn
3.00 · 12.5%
Cr
2.00 · 8.3%
Co
3.00 · 12.5%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.1787
eV/atom
Formation energy
-1.4458
eV/atom
Corrected total energy
-182.1574
eV
Raw total energy
-156.2302
eV

Electronic Structure

Indirect band gap
0.3193
eV
Direct band gap
0.4693
eV
DOS at Fermi level
0.3238
Total magnetisation
7.9860
μB

Additional Information

Prototype ID

A2B3C3D16_1_spg8

Decomposition

CrO2 CoO8 MnO2 Co3O4

Computed at

2023-05-09 21:57:20.124407

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: agm005280378).

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 agm005280378
data_agm005280378
_cell_length_a     5.68107
_cell_length_b     5.68107
_cell_length_c     8.86272
_cell_angle_alpha  89.69069
_cell_angle_beta   89.69069
_cell_angle_gamma  59.93164
_cell_volume       247.54304
_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 0.83271 0.83271 0.78758 1.00000
  Mn2 Mn 0.16606 0.66596 0.28817 1.00000
  Mn3 Mn 0.66596 0.16606 0.28817 1.00000
  Cr1 Cr 0.66542 0.66542 0.51243 1.00000
  Cr2 Cr 0.33368 0.33368 0.01188 1.00000
  Co1 Co 0.33617 0.83190 0.79095 1.00000
  Co2 Co 0.83190 0.33617 0.79095 1.00000
  Co3 Co 0.16804 0.16804 0.28981 1.00000
  O1 O 0.33362 0.83313 0.39725 1.00000
  O2 O 0.52039 0.52039 0.66923 1.00000
  O3 O 0.66564 0.66564 0.89937 1.00000
  O4 O 0.00258 0.00258 0.68234 1.00000
  O5 O 0.00212 0.00212 0.18084 1.00000
  O6 O 0.83313 0.33362 0.39725 1.00000
  O7 O 0.51378 0.95872 0.66193 1.00000
  O8 O 0.95872 0.51378 0.66193 1.00000
  O9 O 0.16717 0.16717 0.89364 1.00000
  O10 O 0.83419 0.83419 0.40094 1.00000
  O11 O 0.03821 0.47861 0.16364 1.00000
  O12 O 0.47861 0.03821 0.16364 1.00000
  O13 O 0.33210 0.33210 0.39807 1.00000
  O14 O 0.17246 0.66710 0.89689 1.00000
  O15 O 0.48030 0.48030 0.16046 1.00000
  O16 O 0.66710 0.17246 0.89689 1.00000
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