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ZrV2N3

Alexandria ALEX

Alex-ID: agm031813306 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
ZrV2N3
Alex-ID
agm031813306
Elements
3
Sites
24
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
243.47
ų
Cell a
10.1922
Å
Cell b
9.7252
Å
Cell c
5.2879
Å
α angle
79.55
°
β angle
69.78
°
γ angle
30.68
°

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
0.1859
eV/atom
Formation energy
-1.3420
eV/atom
Corrected total energy
-234.7787
eV
Raw total energy
-234.7787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
12.9087
Total magnetisation
1.5301
μB

Additional Information

Prototype ID

AB2C3_36_spg70

Decomposition

VN ZrN

Computed at

2024-08-14 12:23:24.332841

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: agm031813306).

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 agm031813306
data_agm031813306
_cell_length_a     10.19219
_cell_length_b     9.72518
_cell_length_c     5.28794
_cell_angle_alpha  79.54678
_cell_angle_beta   69.77527
_cell_angle_gamma  30.67795
_cell_volume       243.47377
_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 0.91565 0.91565 0.08435 1.00000
  Zr2 Zr 0.33435 0.33435 0.16565 1.00000
  Zr3 Zr 0.16565 0.16565 0.33435 1.00000
  Zr4 Zr 0.08435 0.08435 0.91565 1.00000
  V1 V 0.99299 0.99299 0.50701 1.00000
  V2 V 0.42509 0.42509 0.57491 1.00000
  V3 V 0.82491 0.82491 0.67509 1.00000
  V4 V 0.25701 0.25701 0.74299 1.00000
  V5 V 0.74299 0.74299 0.25701 1.00000
  V6 V 0.67509 0.67509 0.82491 1.00000
  V7 V 0.57491 0.57491 0.42509 1.00000
  V8 V 0.50701 0.50701 0.99299 1.00000
  N1 N 0.16924 0.66747 0.34836 1.00000
  N2 N 0.66747 0.16924 0.81493 1.00000
  N3 N 0.08076 0.58253 0.90164 1.00000
  N4 N 0.58253 0.08076 0.43507 1.00000
  N5 N 0.98862 0.51138 0.51138 1.00000
  N6 N 0.51138 0.98862 0.98862 1.00000
  N7 N 0.43507 0.90164 0.58253 1.00000
  N8 N 0.90164 0.43507 0.08076 1.00000
  N9 N 0.81493 0.34836 0.66747 1.00000
  N10 N 0.34836 0.81493 0.16924 1.00000
  N11 N 0.26138 0.73862 0.73862 1.00000
  N12 N 0.73862 0.26138 0.26138 1.00000
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