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MnNb4V3N8

Alexandria ALEX

Alex-ID: agm044491441 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
MnNb4V3N8
Alex-ID
agm044491441
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
160.54
ų
Cell a
6.0931
Å
Cell b
6.0931
Å
Cell c
6.0931
Å
α angle
60.16
°
β angle
60.16
°
γ angle
60.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNb4V3N8
Mn
1.00 · 6.3%
Nb
4.00 · 25.0%
V
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2093
eV/atom
Formation energy
-0.9992
eV/atom
Corrected total energy
-156.4117
eV
Raw total energy
-156.4117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7884
Total magnetisation
5.6164
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Mn2N Nb5N6 NbN VN

Computed at

2024-08-08 03:11:07.465128

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: agm044491441).

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 agm044491441
data_agm044491441
_cell_length_a     6.09313
_cell_length_b     6.09313
_cell_length_c     6.09313
_cell_angle_alpha  60.15928
_cell_angle_beta   60.15928
_cell_angle_gamma  60.15928
_cell_volume       160.53547
_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
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.00000 1.00000
  Nb3 Nb 0.00000 0.50000 0.00000 1.00000
  Nb4 Nb 0.00000 0.00000 0.50000 1.00000
  V1 V 0.50000 0.00000 0.50000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  V3 V 0.00000 0.50000 0.50000 1.00000
  N1 N 0.24408 0.24408 0.74354 1.00000
  N2 N 0.24408 0.74354 0.24408 1.00000
  N3 N 0.25647 0.25647 0.25647 1.00000
  N4 N 0.74354 0.24408 0.24408 1.00000
  N5 N 0.25646 0.75592 0.75592 1.00000
  N6 N 0.74353 0.74353 0.74353 1.00000
  N7 N 0.75592 0.25646 0.75592 1.00000
  N8 N 0.75592 0.75592 0.25646 1.00000
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