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ZrV2N3

Alexandria ALEX

Alex-ID: agm019094189 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
ZrV2N3
Alex-ID
agm019094189
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
245.80
ų
Cell a
4.3192
Å
Cell b
6.2824
Å
Cell c
9.0582
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrV2N3
Zr
4.00 · 16.7%
V
8.00 · 33.3%
N
12.00 · 50.0%

Energy & Stability

Energy above hull
0.2170
eV/atom
Formation energy
-1.3109
eV/atom
Corrected total energy
-234.0329
eV
Raw total energy
-234.0329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0406
eV
DOS at Fermi level
15.4797
Total magnetisation
-0.0098
μB

Additional Information

Prototype ID

AB2C3_359_spg14

Decomposition

VN ZrN

Computed at

2024-08-08 01:33:26.784929

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: agm019094189).

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 agm019094189
data_agm019094189
_cell_length_a     4.31922
_cell_length_b     6.28244
_cell_length_c     9.05821
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.79691
_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 0.25000 0.36762 0.58504 1.00000
  Zr2 Zr 0.25000 0.86762 0.91496 1.00000
  Zr3 Zr 0.75000 0.13238 0.08504 1.00000
  Zr4 Zr 0.75000 0.63238 0.41496 1.00000
  V1 V 0.25000 0.39171 0.22301 1.00000
  V2 V 0.25000 0.89171 0.27699 1.00000
  V3 V 0.25000 0.38960 0.93072 1.00000
  V4 V 0.25000 0.88960 0.56928 1.00000
  V5 V 0.75000 0.11040 0.43072 1.00000
  V6 V 0.75000 0.61040 0.06928 1.00000
  V7 V 0.75000 0.10829 0.72301 1.00000
  V8 V 0.75000 0.60829 0.77699 1.00000
  N1 N 0.25000 0.13172 0.09002 1.00000
  N2 N 0.25000 0.63172 0.40998 1.00000
  N3 N 0.25000 0.13022 0.40810 1.00000
  N4 N 0.25000 0.63022 0.09190 1.00000
  N5 N 0.25000 0.12330 0.75107 1.00000
  N6 N 0.25000 0.62330 0.74893 1.00000
  N7 N 0.75000 0.37670 0.25107 1.00000
  N8 N 0.75000 0.87670 0.24893 1.00000
  N9 N 0.75000 0.36978 0.90810 1.00000
  N10 N 0.75000 0.86978 0.59190 1.00000
  N11 N 0.75000 0.36828 0.59002 1.00000
  N12 N 0.75000 0.86828 0.90998 1.00000
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