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MnCr2

Alexandria ALEX

Alex-ID: agm045375170 · Space group: Pnnm (#58)

Basic Information

Formula
MnCr2
Alex-ID
agm045375170
Elements
2
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
205.62
ų
Cell a
7.1580
Å
Cell b
3.9320
Å
Cell c
8.2965
Å
α angle
61.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCr2
Mn
6.00 · 33.3%
Cr
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1231
eV/atom
Formation energy
0.1114
eV/atom
Corrected total energy
-168.4933
eV
Raw total energy
-168.4933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
22.1925
Total magnetisation
2.1846
μB

Additional Information

Prototype ID

AB2_8447_spg58

Decomposition

MnCr15 Mn

Computed at

2024-08-13 21:16:32.352336

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: agm045375170).

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 agm045375170
data_agm045375170
_cell_length_a     7.15803
_cell_length_b     3.93203
_cell_length_c     8.29646
_cell_angle_alpha  61.71079
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.62036
_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 0.36150 0.71897 0.78110 1.00000
  Mn2 Mn 0.86150 0.28103 0.71890 1.00000
  Mn3 Mn 0.13850 0.71897 0.28110 1.00000
  Mn4 Mn 0.63850 0.28103 0.21890 1.00000
  Mn5 Mn 0.50000 0.00000 0.00000 1.00000
  Mn6 Mn 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.98325 0.32891 0.17110 1.00000
  Cr2 Cr 0.66901 0.95039 0.54958 1.00000
  Cr3 Cr 0.67819 0.60085 0.89910 1.00000
  Cr4 Cr 0.17819 0.39915 0.60090 1.00000
  Cr5 Cr 0.16901 0.04961 0.95042 1.00000
  Cr6 Cr 0.48325 0.67109 0.32890 1.00000
  Cr7 Cr 0.01675 0.67109 0.82890 1.00000
  Cr8 Cr 0.33099 0.04961 0.45042 1.00000
  Cr9 Cr 0.32181 0.39915 0.10090 1.00000
  Cr10 Cr 0.82181 0.60085 0.39910 1.00000
  Cr11 Cr 0.83099 0.95039 0.04958 1.00000
  Cr12 Cr 0.51675 0.32891 0.67110 1.00000
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