Navigation

HEAS Data Platform · Materials Science Database

Zr2VCrN4

Alexandria ALEX

Alex-ID: agm014659956 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Zr2VCrN4
Alex-ID
agm014659956
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
170.37
ų
Cell a
6.2279
Å
Cell b
6.2279
Å
Cell c
6.2279
Å
α angle
120.57
°
β angle
119.76
°
γ angle
89.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2VCrN4
Zr
4.00 · 25.0%
V
2.00 · 12.5%
Cr
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1644
eV/atom
Formation energy
-1.2917
eV/atom
Corrected total energy
-155.9640
eV
Raw total energy
-155.9640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
9.0775
Total magnetisation
7.0337
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

VN ZrN CrN

Computed at

2024-08-14 15:03:11.400285

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: agm014659956).

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 agm014659956
data_agm014659956
_cell_length_a     6.22791
_cell_length_b     6.22791
_cell_length_c     6.22791
_cell_angle_alpha  120.57176
_cell_angle_beta   119.75565
_cell_angle_gamma  89.71815
_cell_volume       170.37350
_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 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.00000 0.00000 1.00000
  Zr3 Zr 0.00000 0.50000 0.50000 1.00000
  Zr4 Zr 0.50000 0.50000 0.00000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  V2 V 0.00000 0.50000 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  N1 N 0.22561 0.24089 0.98471 1.00000
  N2 N 0.75618 0.24089 0.51529 1.00000
  N3 N 0.24382 0.75911 0.48471 1.00000
  N4 N 0.77439 0.75911 0.01529 1.00000
  N5 N 0.75761 0.77525 0.51764 1.00000
  N6 N 0.75761 0.23997 0.98236 1.00000
  N7 N 0.24239 0.76003 0.01764 1.00000
  N8 N 0.24239 0.22475 0.48236 1.00000
Get direct link