Navigation

HEAS Data Platform · Materials Science Database

Mn3(CrCo)2

Alexandria ALEX

Alex-ID: agm009638596 · Space group: C2/m (#12)

Basic Information

Formula
Mn3(CrCo)2
Alex-ID
agm009638596
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
82.26
ų
Cell a
4.7368
Å
Cell b
4.7368
Å
Cell c
6.2758
Å
α angle
83.47
°
β angle
83.47
°
γ angle
36.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3(CrCo)2
Mn
3.00 · 42.9%
Cr
2.00 · 28.6%
Co
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1142
eV/atom
Formation energy
0.0760
eV/atom
Corrected total energy
-60.4709
eV
Raw total energy
-60.4709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
5.3817
Total magnetisation
7.4184
μB

Additional Information

Prototype ID

A2B2C3_31_spg12

Decomposition

MnCr15 Mn3CrCo2 Co

Computed at

2024-03-24 23:21:36.030070

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: agm009638596).

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 agm009638596
data_agm009638596
_cell_length_a     4.73684
_cell_length_b     4.73684
_cell_length_c     6.27576
_cell_angle_alpha  83.47153
_cell_angle_beta   83.47153
_cell_angle_gamma  36.04345
_cell_volume       82.26016
_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 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.36421 0.36421 0.42682 1.00000
  Mn3 Mn 0.63579 0.63579 0.57318 1.00000
  Cr1 Cr 0.07345 0.07345 0.28406 1.00000
  Cr2 Cr 0.92655 0.92655 0.71594 1.00000
  Co1 Co 0.21180 0.21180 0.85913 1.00000
  Co2 Co 0.78820 0.78820 0.14087 1.00000
Get direct link