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Mn3AlCr2

Alexandria ALEX

Alex-ID: agm017001504 · Space group: Cmmm (#65)

Basic Information

Formula
Mn3AlCr2
Alex-ID
agm017001504
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
137.38
ų
Cell a
6.3329
Å
Cell b
6.3329
Å
Cell c
5.7044
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3AlCr2
Mn
6.00 · 50.0%
Al
2.00 · 16.7%
Cr
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-0.1138
eV/atom
Corrected total energy
-102.3678
eV
Raw total energy
-102.3678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
7.7273
Total magnetisation
-0.3873
μB

Additional Information

Prototype ID

AB2C3_2157_spg65

Decomposition

Mn2AlCr2 Mn24Al5 MnCr15

Computed at

2025-04-13 12:39:33

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: agm017001504).

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 agm017001504
data_agm017001504
_cell_length_a     6.33288
_cell_length_b     6.33288
_cell_length_c     5.70439
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.09526
_cell_volume       137.37699
_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 0.33678 0.66322 0.23863 1.00000
  Mn2 Mn 0.00000 0.00000 0.75722 1.00000
  Mn3 Mn 0.66322 0.33678 0.76137 1.00000
  Mn4 Mn 0.33678 0.66322 0.76137 1.00000
  Mn5 Mn 0.66322 0.33678 0.23863 1.00000
  Mn6 Mn 0.00000 0.00000 0.24278 1.00000
  Al1 Al 0.83255 0.16745 0.50000 1.00000
  Al2 Al 0.16745 0.83255 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Cr3 Cr 0.83414 0.16586 0.00000 1.00000
  Cr4 Cr 0.16586 0.83414 0.00000 1.00000
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