Navigation

HEAS Data Platform · Materials Science Database

Mn2Cr

Alexandria ALEX

Alex-ID: agm005480072 · Space group: I4/mcm (#140)

Basic Information

Formula
Mn2Cr
Alex-ID
agm005480072
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
69.77
ų
Cell a
4.5405
Å
Cell b
4.5405
Å
Cell c
4.5405
Å
α angle
103.95
°
β angle
103.95
°
γ angle
121.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Cr
Mn
4.00 · 66.7%
Cr
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3514
eV/atom
Formation energy
0.3456
eV/atom
Corrected total energy
-53.8516
eV
Raw total energy
-53.8516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
9.3883
Total magnetisation
1.5423
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

MnCr15 Mn

Computed at

2023-03-20 16:25:36.273272

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: agm005480072).

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 agm005480072
data_agm005480072
_cell_length_a     4.54052
_cell_length_b     4.54052
_cell_length_c     4.54052
_cell_angle_alpha  103.95389
_cell_angle_beta   103.95389
_cell_angle_gamma  121.17932
_cell_volume       69.76614
_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 0.14231 0.64231 0.78461 1.00000
  Mn2 Mn 0.35769 0.14231 0.50000 1.00000
  Mn3 Mn 0.64231 0.85769 0.50000 1.00000
  Mn4 Mn 0.85769 0.35769 0.21539 1.00000
  Cr1 Cr 0.25000 0.25000 0.00000 1.00000
  Cr2 Cr 0.75000 0.75000 0.00000 1.00000
Get direct link