Navigation

HEAS Data Platform · Materials Science Database

MnCr

Alexandria ALEX

Alex-ID: agm019692991 · Space group: C2/m (#12)

Basic Information

Formula
MnCr
Alex-ID
agm019692991
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.26
ų
Cell a
6.1344
Å
Cell b
6.1344
Å
Cell c
8.4585
Å
α angle
46.74
°
β angle
46.74
°
γ angle
38.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCr
Mn
6.00 · 50.0%
Cr
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
0.0639
eV/atom
Corrected total energy
-111.9906
eV
Raw total energy
-111.9906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
15.0783
Total magnetisation
3.2406
μB

Additional Information

Prototype ID

AB_3398_spg2

Decomposition

MnCr15 Mn

Computed at

2024-10-21 16:48:25.235303

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: agm019692991).

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 agm019692991
data_agm019692991
_cell_length_a     6.13440
_cell_length_b     6.13440
_cell_length_c     8.45845
_cell_angle_alpha  46.73601
_cell_angle_beta   46.73601
_cell_angle_gamma  38.10124
_cell_volume       135.26021
_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 0.37037 0.37037 0.70580 1.00000
  Mn2 Mn 0.62963 0.62963 0.29420 1.00000
  Mn3 Mn 0.87910 0.87910 0.87333 1.00000
  Mn4 Mn 0.12090 0.12090 0.12667 1.00000
  Mn5 Mn 0.62770 0.62770 0.62542 1.00000
  Mn6 Mn 0.37230 0.37230 0.37458 1.00000
  Cr1 Cr 0.12323 0.12323 0.79465 1.00000
  Cr2 Cr 0.87677 0.87677 0.20535 1.00000
  Cr3 Cr 0.62722 0.62722 0.95902 1.00000
  Cr4 Cr 0.37278 0.37278 0.04098 1.00000
  Cr5 Cr 0.87871 0.87871 0.53921 1.00000
  Cr6 Cr 0.12129 0.12129 0.46079 1.00000
Get direct link