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Nb2V(FeN2)3

Alexandria ALEX

Alex-ID: agm030290853 · Space group: C2/m (#12)

Basic Information

Formula
Nb2V(FeN2)3
Alex-ID
agm030290853
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.79
ų
Cell a
7.2146
Å
Cell b
7.2146
Å
Cell c
5.8728
Å
α angle
77.16
°
β angle
77.16
°
γ angle
24.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2V(FeN2)3
Nb
2.00 · 16.7%
V
1.00 · 8.3%
Fe
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2910
eV/atom
Formation energy
-0.5210
eV/atom
Corrected total energy
-108.6131
eV
Raw total energy
-108.6131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
7.3586
Total magnetisation
9.0320
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

Nb5N6 Fe3N VN FeN

Computed at

2024-10-15 13:37:49.577887

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: agm030290853).

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 agm030290853
data_agm030290853
_cell_length_a     7.21464
_cell_length_b     7.21464
_cell_length_c     5.87277
_cell_angle_alpha  77.16494
_cell_angle_beta   77.16494
_cell_angle_gamma  24.36065
_cell_volume       122.78900
_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
  Nb1 Nb 0.83393 0.83393 0.32691 1.00000
  Nb2 Nb 0.16607 0.16607 0.67309 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.86244 0.86244 0.83114 1.00000
  Fe3 Fe 0.13756 0.13756 0.16886 1.00000
  N1 N 0.34722 0.34722 0.07283 1.00000
  N2 N 0.67746 0.67746 0.40014 1.00000
  N3 N 0.65278 0.65278 0.92717 1.00000
  N4 N 0.00915 0.00915 0.75300 1.00000
  N5 N 0.99085 0.99085 0.24700 1.00000
  N6 N 0.32254 0.32254 0.59986 1.00000
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