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MnCr2

Alexandria ALEX

Alex-ID: agm017116385 · Space group: Amm2 (#38)

Basic Information

Formula
MnCr2
Alex-ID
agm017116385
Elements
2
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
141.88
ų
Cell a
4.6327
Å
Cell b
4.6327
Å
Cell c
7.6093
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCr2
Mn
4.00 · 33.3%
Cr
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1825
eV/atom
Formation energy
0.1708
eV/atom
Corrected total energy
-111.6160
eV
Raw total energy
-111.6160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
14.5568
Total magnetisation
5.3113
μB

Additional Information

Prototype ID

AB2_8449_spg38

Decomposition

MnCr15 Mn

Computed at

2024-08-13 19:16:41.726153

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: agm017116385).

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 agm017116385
data_agm017116385
_cell_length_a     4.63268
_cell_length_b     4.63268
_cell_length_c     7.60926
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.68069
_cell_volume       141.88170
_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 0.99876 0.00124 0.24561 1.00000
  Mn2 Mn 0.99876 0.00124 0.75439 1.00000
  Mn3 Mn 0.17320 0.34463 0.00000 1.00000
  Mn4 Mn 0.65537 0.82680 0.00000 1.00000
  Cr1 Cr 0.66606 0.33394 0.18652 1.00000
  Cr2 Cr 0.33338 0.66662 0.31047 1.00000
  Cr3 Cr 0.33338 0.66662 0.68953 1.00000
  Cr4 Cr 0.66606 0.33394 0.81348 1.00000
  Cr5 Cr 0.17356 0.82644 0.00000 1.00000
  Cr6 Cr 0.82922 0.65748 0.50000 1.00000
  Cr7 Cr 0.34252 0.17078 0.50000 1.00000
  Cr8 Cr 0.82977 0.17023 0.50000 1.00000
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