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Mn4Co3

Alexandria ALEX

Alex-ID: agm005487288 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn4Co3
Alex-ID
agm005487288
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
79.18
ų
Cell a
10.4441
Å
Cell b
10.4441
Å
Cell c
10.4441
Å
α angle
164.71
°
β angle
164.71
°
γ angle
21.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Co3
Mn
4.00 · 57.1%
Co
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1376
eV/atom
Formation energy
0.1315
eV/atom
Corrected total energy
-57.1289
eV
Raw total energy
-57.1289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
8.1990
Total magnetisation
12.0713
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

Mn3Co2 Co

Computed at

2023-03-18 00:51:37.521234

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: agm005487288).

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 agm005487288
data_agm005487288
_cell_length_a     10.44414
_cell_length_b     10.44414
_cell_length_c     10.44414
_cell_angle_alpha  164.71291
_cell_angle_beta   164.71291
_cell_angle_gamma  21.68432
_cell_volume       79.18107
_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 0.85721 0.85721 0.00000 1.00000
  Mn2 Mn 0.57161 0.57161 0.00000 1.00000
  Mn3 Mn 0.42839 0.42839 0.00000 1.00000
  Mn4 Mn 0.14279 0.14279 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.71381 0.71381 0.00000 1.00000
  Co3 Co 0.28619 0.28619 0.00000 1.00000
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