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Mn3Al2Cr

Alexandria ALEX

Alex-ID: agm034679415 · Space group: P-3m1 (#164)

Basic Information

Formula
Mn3Al2Cr
Alex-ID
agm034679415
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
72.57
ų
Cell a
4.0876
Å
Cell b
4.0876
Å
Cell c
5.0149
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Al2Cr
Mn
3.00 · 50.0%
Al
2.00 · 33.3%
Cr
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0677
eV/atom
Formation energy
-0.1648
eV/atom
Corrected total energy
-45.6120
eV
Raw total energy
-45.6120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7308
Total magnetisation
2.9972
μB

Additional Information

Prototype ID

AB2C3_76_spg164

Decomposition

MnAlCr Mn2Al

Computed at

2025-04-13 14:47:33

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: agm034679415).

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 agm034679415
data_agm034679415
_cell_length_a     4.08765
_cell_length_b     4.08765
_cell_length_c     5.01492
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       72.56734
_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 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.66667 0.33333 0.84005 1.00000
  Mn3 Mn 0.33333 0.66667 0.15995 1.00000
  Al1 Al 0.66667 0.33333 0.33424 1.00000
  Al2 Al 0.33333 0.66667 0.66576 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
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