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MnAl12Cr

Alexandria ALEX

Alex-ID: agm024114417 · Space group: Amm2 (#38)

Basic Information

Formula
MnAl12Cr
Alex-ID
agm024114417
Elements
3
Sites
14
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
218.39
ų
Cell a
4.9904
Å
Cell b
4.9904
Å
Cell c
8.8720
Å
α angle
90.00
°
β angle
90.00
°
γ angle
98.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAl12Cr
Mn
1.00 · 7.1%
Al
12.00 · 85.7%
Cr
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-0.1260
eV/atom
Corrected total energy
-65.5040
eV
Raw total energy
-65.5040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
8.3040
Total magnetisation
0.1501
μB

Additional Information

Prototype ID

ABC12_15_spg38

Decomposition

MnAl6 Al45Cr7 Mn4Al11

Computed at

2025-02-04 06:27:59

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: agm024114417).

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 agm024114417
data_agm024114417
_cell_length_a     4.99041
_cell_length_b     4.99041
_cell_length_c     8.87196
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.73505
_cell_volume       218.38582
_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 0.45275 0.45275 0.50000 1.00000
  Al1 Al 0.96593 0.60201 0.50000 1.00000
  Al2 Al 0.39768 0.03025 0.00000 1.00000
  Al3 Al 0.03025 0.39768 0.00000 1.00000
  Al4 Al 0.60201 0.96593 0.50000 1.00000
  Al5 Al 0.67154 0.32762 0.74792 1.00000
  Al6 Al 0.67154 0.32762 0.25208 1.00000
  Al7 Al 0.32762 0.67154 0.74792 1.00000
  Al8 Al 0.32762 0.67154 0.25208 1.00000
  Al9 Al 0.13659 0.13659 0.64815 1.00000
  Al10 Al 0.86277 0.86277 0.85090 1.00000
  Al11 Al 0.13659 0.13659 0.35185 1.00000
  Al12 Al 0.86277 0.86277 0.14910 1.00000
  Cr1 Cr 0.54217 0.54217 0.00000 1.00000
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