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Mn(AlV2)2

Alexandria ALEX

Alex-ID: agm044492166 · Space group: C2/m (#12)

Basic Information

Formula
Mn(AlV2)2
Alex-ID
agm044492166
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
94.54
ų
Cell a
4.8401
Å
Cell b
4.8401
Å
Cell c
6.7679
Å
α angle
83.79
°
β angle
96.21
°
γ angle
143.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(AlV2)2
Mn
1.00 · 14.3%
Al
2.00 · 28.6%
V
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-0.1945
eV/atom
Corrected total energy
-54.4962
eV
Raw total energy
-54.4962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9907
Total magnetisation
0.0026
μB

Additional Information

Prototype ID

AB2C4_415_spg12

Decomposition

MnV2 AlV

Computed at

2025-04-29 23:29:26

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: agm044492166).

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 agm044492166
data_agm044492166
_cell_length_a     4.84005
_cell_length_b     4.84005
_cell_length_c     6.76795
_cell_angle_alpha  83.78866
_cell_angle_beta   96.21134
_cell_angle_gamma  143.11477
_cell_volume       94.54102
_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 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.92211 0.07789 0.77665 1.00000
  Al2 Al 0.07789 0.92211 0.22335 1.00000
  V1 V 0.65546 0.34454 0.92183 1.00000
  V2 V 0.80699 0.19301 0.37137 1.00000
  V3 V 0.19301 0.80699 0.62863 1.00000
  V4 V 0.34454 0.65546 0.07817 1.00000
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