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Mn2AlV

Alexandria ALEX

Alex-ID: agm068422845 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Mn2AlV
Alex-ID
agm068422845
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
98.58
ų
Cell a
6.5565
Å
Cell b
6.5565
Å
Cell c
6.5565
Å
α angle
143.62
°
β angle
143.62
°
γ angle
52.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2AlV
Mn
4.00 · 50.0%
Al
2.00 · 25.0%
V
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.3001
eV/atom
Corrected total energy
-64.8076
eV
Raw total energy
-64.8076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7568
Total magnetisation
3.9995
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Mn2AlV

Computed at

2025-01-30 16:01:59

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: agm068422845).

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 agm068422845
data_agm068422845
_cell_length_a     6.55647
_cell_length_b     6.55647
_cell_length_c     6.55647
_cell_angle_alpha  143.61866
_cell_angle_beta   143.61866
_cell_angle_gamma  52.39791
_cell_volume       98.58316
_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 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.25000 0.75000 0.50000 1.00000
  Mn4 Mn 0.75000 0.25000 0.50000 1.00000
  Al1 Al 0.12675 0.12675 0.00000 1.00000
  Al2 Al 0.87325 0.87325 0.00000 1.00000
  V1 V 0.37132 0.37132 0.00000 1.00000
  V2 V 0.62868 0.62868 0.00000 1.00000
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