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Mn5Nb2VCo2

Alexandria ALEX

Alex-ID: agm005143874 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Mn5Nb2VCo2
Alex-ID
agm005143874
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
264.37
ų
Cell a
3.4744
Å
Cell b
8.7229
Å
Cell c
8.7229
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5Nb2VCo2
Mn
10.00 · 50.0%
Nb
4.00 · 20.0%
V
2.00 · 10.0%
Co
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2531
eV/atom
Formation energy
0.0896
eV/atom
Corrected total energy
-176.9146
eV
Raw total energy
-176.9146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.4974
Total magnetisation
16.2929
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

MnV Mn3Nb2Co Mn VCo3

Computed at

2022-07-15 07:00:35.563745

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: agm005143874).

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 agm005143874
data_agm005143874
_cell_length_a     3.47444
_cell_length_b     8.72293
_cell_length_c     8.72293
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       264.36850
_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 0.20410 0.06151 1.00000
  Mn2 Mn 0.50000 0.79590 0.93849 1.00000
  Mn3 Mn 0.50000 0.06151 0.79590 1.00000
  Mn4 Mn 0.50000 0.70410 0.43849 1.00000
  Mn5 Mn 0.50000 0.93849 0.20410 1.00000
  Mn6 Mn 0.50000 0.29590 0.56151 1.00000
  Mn7 Mn 0.50000 0.56151 0.70410 1.00000
  Mn8 Mn 0.50000 0.43849 0.29590 1.00000
  Mn9 Mn 0.50000 0.50000 0.00000 1.00000
  Mn10 Mn 0.50000 0.00000 0.50000 1.00000
  Nb1 Nb 0.00000 0.67928 0.17928 1.00000
  Nb2 Nb 0.00000 0.32072 0.82072 1.00000
  Nb3 Nb 0.00000 0.17928 0.32072 1.00000
  Nb4 Nb 0.00000 0.82072 0.67928 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.11799 0.61799 1.00000
  Co2 Co 0.00000 0.88201 0.38201 1.00000
  Co3 Co 0.00000 0.61799 0.88201 1.00000
  Co4 Co 0.00000 0.38201 0.11799 1.00000
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