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MnNb2V5Ga2

Alexandria ALEX

Alex-ID: agm005141124 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
MnNb2V5Ga2
Alex-ID
agm005141124
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
297.76
ų
Cell a
3.3863
Å
Cell b
9.3772
Å
Cell c
9.3772
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNb2V5Ga2
Mn
2.00 · 10.0%
Nb
4.00 · 20.0%
V
10.00 · 50.0%
Ga
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2732
eV/atom
Formation energy
0.0266
eV/atom
Corrected total energy
-161.3887
eV
Raw total energy
-161.3887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

MnNb2V3 V13Ga3 MnV2 Nb3Ga2

Computed at

2022-07-15 06:11:54.147925

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: agm005141124).

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 agm005141124
data_agm005141124
_cell_length_a     3.38629
_cell_length_b     9.37721
_cell_length_c     9.37721
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.76347
_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 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.66415 0.16415 1.00000
  Nb2 Nb 0.00000 0.33585 0.83585 1.00000
  Nb3 Nb 0.00000 0.16415 0.33585 1.00000
  Nb4 Nb 0.00000 0.83585 0.66415 1.00000
  V1 V 0.50000 0.18112 0.06579 1.00000
  V2 V 0.50000 0.81888 0.93421 1.00000
  V3 V 0.50000 0.06579 0.81888 1.00000
  V4 V 0.50000 0.68112 0.43421 1.00000
  V5 V 0.50000 0.93421 0.18112 1.00000
  V6 V 0.50000 0.31888 0.56579 1.00000
  V7 V 0.50000 0.56579 0.68112 1.00000
  V8 V 0.50000 0.43421 0.31888 1.00000
  V9 V 0.50000 0.50000 0.00000 1.00000
  V10 V 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.00000 0.13435 0.63435 1.00000
  Ga2 Ga 0.00000 0.86565 0.36565 1.00000
  Ga3 Ga 0.00000 0.63435 0.86565 1.00000
  Ga4 Ga 0.00000 0.36565 0.13435 1.00000
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