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Mn3Cr2

Alexandria ALEX

Alex-ID: agm034348351 · Space group: C2/c (#15)

Basic Information

Formula
Mn3Cr2
Alex-ID
agm034348351
Elements
2
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
112.84
ų
Cell a
5.1745
Å
Cell b
5.1745
Å
Cell c
5.4419
Å
α angle
74.58
°
β angle
74.58
°
γ angle
54.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Cr2
Mn
6.00 · 60.0%
Cr
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1687
eV/atom
Formation energy
0.1617
eV/atom
Corrected total energy
-91.8938
eV
Raw total energy
-91.8938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
12.6561
Total magnetisation
2.3200
μB

Additional Information

Prototype ID

A2B3_21_spg148

Decomposition

MnCr15 Mn

Computed at

2024-10-22 05:11:41.177326

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: agm034348351).

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 agm034348351
data_agm034348351
_cell_length_a     5.17446
_cell_length_b     5.17446
_cell_length_c     5.44188
_cell_angle_alpha  74.58089
_cell_angle_beta   74.58089
_cell_angle_gamma  54.23838
_cell_volume       112.83598
_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 0.86514 0.13486 0.75000 1.00000
  Mn2 Mn 0.13486 0.86514 0.25000 1.00000
  Mn3 Mn 0.52458 0.27039 0.44971 1.00000
  Mn4 Mn 0.72961 0.47542 0.05029 1.00000
  Mn5 Mn 0.47542 0.72961 0.55029 1.00000
  Mn6 Mn 0.27039 0.52458 0.94971 1.00000
  Cr1 Cr 0.31790 0.07353 0.85314 1.00000
  Cr2 Cr 0.92647 0.68210 0.64686 1.00000
  Cr3 Cr 0.68210 0.92647 0.14686 1.00000
  Cr4 Cr 0.07353 0.31790 0.35314 1.00000
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