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Mn5Al2V

Alexandria ALEX

Alex-ID: agm005491634 · Space group: R-3m (#166)

Basic Information

Formula
Mn5Al2V
Alex-ID
agm005491634
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
96.19
ų
Cell a
7.0734
Å
Cell b
7.0734
Å
Cell c
7.0734
Å
α angle
33.53
°
β angle
33.53
°
γ angle
33.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5Al2V
Mn
5.00 · 62.5%
Al
2.00 · 25.0%
V
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0806
eV/atom
Formation energy
-0.1765
eV/atom
Corrected total energy
-63.8693
eV
Raw total energy
-63.8693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5616
Total magnetisation
5.5994
μB

Additional Information

Prototype ID

AB2C5_61_spg166

Decomposition

Mn24Al5 Mn2Al Mn3AlV2

Computed at

2023-03-18 07:52:02.511285

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: agm005491634).

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 agm005491634
data_agm005491634
_cell_length_a     7.07339
_cell_length_b     7.07339
_cell_length_c     7.07339
_cell_angle_alpha  33.53167
_cell_angle_beta   33.53167
_cell_angle_gamma  33.53167
_cell_volume       96.18571
_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 0.37451 0.37451 0.37451 1.00000
  Mn2 Mn 0.87542 0.87542 0.87542 1.00000
  Mn3 Mn 0.62549 0.62549 0.62549 1.00000
  Mn4 Mn 0.12458 0.12458 0.12458 1.00000
  Mn5 Mn 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.74925 0.74925 0.74925 1.00000
  Al2 Al 0.25075 0.25075 0.25075 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
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