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Mn3Cr2

Alexandria ALEX

Alex-ID: agm005409168 · Space group: R-3m (#166)

Basic Information

Formula
Mn3Cr2
Alex-ID
agm005409168
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
55.86
ų
Cell a
10.4357
Å
Cell b
10.4357
Å
Cell c
10.4357
Å
α angle
13.75
°
β angle
13.75
°
γ angle
13.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Cr2
Mn
3.00 · 60.0%
Cr
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1965
eV/atom
Formation energy
0.1895
eV/atom
Corrected total energy
-45.8082
eV
Raw total energy
-45.8082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0092
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

A2B3_74_spg166

Decomposition

MnCr15 Mn

Computed at

2023-03-17 13:01:56.965133

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: agm005409168).

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 agm005409168
data_agm005409168
_cell_length_a     10.43570
_cell_length_b     10.43570
_cell_length_c     10.43570
_cell_angle_alpha  13.74899
_cell_angle_beta   13.74899
_cell_angle_gamma  13.74899
_cell_volume       55.86229
_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 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.19852 0.19852 0.19852 1.00000
  Mn3 Mn 0.80148 0.80148 0.80148 1.00000
  Cr1 Cr 0.39987 0.39987 0.39987 1.00000
  Cr2 Cr 0.60013 0.60013 0.60013 1.00000
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