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Mn2CrCo4

Alexandria ALEX

Alex-ID: agm005993671 · Space group: Cmmm (#65)

Basic Information

Formula
Mn2CrCo4
Alex-ID
agm005993671
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
84.29
ų
Cell a
3.7335
Å
Cell b
4.8301
Å
Cell c
4.8301
Å
α angle
104.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2CrCo4
Cr
1.00 · 14.3%
Mn
2.00 · 28.6%
Co
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3404
eV/atom
Formation energy
0.3155
eV/atom
Corrected total energy
-54.2493
eV
Raw total energy
-54.2493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
8.8347
Total magnetisation
6.9142
μB

Additional Information

Prototype ID

AB2C4_2467_spg65

Decomposition

MnCr15 Mn3CrCo2 Co

Computed at

2023-09-13 11:58:23

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: agm005993671).

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 agm005993671
data_agm005993671
_cell_length_a     3.73352
_cell_length_b     4.83013
_cell_length_c     4.83013
_cell_angle_alpha  104.60356
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       84.28955
_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
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.71925 0.28075 1.00000
  Mn2 Mn 0.00000 0.28075 0.71925 1.00000
  Co1 Co 0.00000 0.79841 0.79841 1.00000
  Co2 Co 0.00000 0.20159 0.20159 1.00000
  Co3 Co 0.50000 0.00000 0.50000 1.00000
  Co4 Co 0.50000 0.50000 0.00000 1.00000
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