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ZrNb2VN4

Alexandria ALEX

Alex-ID: agm011707409 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
ZrNb2VN4
Alex-ID
agm011707409
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
174.43
ų
Cell a
6.2693
Å
Cell b
6.2693
Å
Cell c
6.2693
Å
α angle
119.64
°
β angle
120.21
°
γ angle
90.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNb2VN4
Zr
2.00 · 12.5%
Nb
4.00 · 25.0%
V
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1847
eV/atom
Formation energy
-1.2600
eV/atom
Corrected total energy
-159.3928
eV
Raw total energy
-159.3928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
9.4452
Total magnetisation
2.0774
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

NbN ZrN VN

Computed at

2024-08-08 01:41:34.685011

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: agm011707409).

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 agm011707409
data_agm011707409
_cell_length_a     6.26931
_cell_length_b     6.26931
_cell_length_c     6.26931
_cell_angle_alpha  119.63822
_cell_angle_beta   120.20952
_cell_angle_gamma  90.13262
_cell_volume       174.43292
_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
  Zr1 Zr 0.50000 0.00000 0.50000 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.50000 0.00000 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  Nb3 Nb 0.00000 0.50000 0.50000 1.00000
  Nb4 Nb 0.50000 0.50000 0.00000 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  V2 V 0.50000 0.50000 0.50000 1.00000
  N1 N 0.73567 0.74749 0.98818 1.00000
  N2 N 0.25931 0.74749 0.51182 1.00000
  N3 N 0.74069 0.25251 0.48818 1.00000
  N4 N 0.26433 0.25251 0.01182 1.00000
  N5 N 0.74382 0.24751 0.00370 1.00000
  N6 N 0.74382 0.74012 0.49630 1.00000
  N7 N 0.25618 0.25988 0.50370 1.00000
  N8 N 0.25618 0.75249 0.99630 1.00000
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