Navigation

HEAS Data Platform · Materials Science Database

Mn5(VGa2)2

Alexandria ALEX

Alex-ID: agm005677344 · Space group: P2/m (#10)

Basic Information

Formula
Mn5(VGa2)2
Alex-ID
agm005677344
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
149.32
ų
Cell a
2.6248
Å
Cell b
6.5699
Å
Cell c
8.6825
Å
α angle
85.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5(VGa2)2
Mn
5.00 · 45.5%
V
2.00 · 18.2%
Ga
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2431
eV/atom
Formation energy
0.0367
eV/atom
Corrected total energy
-75.7982
eV
Raw total energy
-75.7982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
7.2342
Total magnetisation
11.5883
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

Mn2VGa MnGa2

Computed at

2023-06-22 17:06:02.741161

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: agm005677344).

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 agm005677344
data_agm005677344
_cell_length_a     2.62476
_cell_length_b     6.56985
_cell_length_c     8.68246
_cell_angle_alpha  85.80867
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       149.32236
_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 0.42627 0.29042 1.00000
  Mn2 Mn 0.00000 0.81293 0.16866 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Mn4 Mn 0.00000 0.18707 0.83134 1.00000
  Mn5 Mn 0.00000 0.57373 0.70958 1.00000
  V1 V 0.00000 0.93269 0.63620 1.00000
  V2 V 0.00000 0.06731 0.36380 1.00000
  Ga1 Ga 0.50000 0.29707 0.56507 1.00000
  Ga2 Ga 0.50000 0.82237 0.90018 1.00000
  Ga3 Ga 0.50000 0.70293 0.43493 1.00000
  Ga4 Ga 0.50000 0.17763 0.09982 1.00000
Get direct link