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ZrTa2VN4

Alexandria ALEX

Alex-ID: agm013335210 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
ZrTa2VN4
Alex-ID
agm013335210
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
172.97
ų
Cell a
6.2517
Å
Cell b
6.2517
Å
Cell c
6.2517
Å
α angle
120.43
°
β angle
119.40
°
γ angle
90.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTa2VN4
Zr
2.00 · 12.5%
Ta
4.00 · 25.0%
V
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2214
eV/atom
Formation energy
-1.2704
eV/atom
Corrected total energy
-166.6896
eV
Raw total energy
-166.6896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
7.2915
Total magnetisation
2.4031
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

TaN ZrN VN

Computed at

2024-08-14 15:11:21.753111

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: agm013335210).

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 agm013335210
data_agm013335210
_cell_length_a     6.25165
_cell_length_b     6.25165
_cell_length_c     6.25165
_cell_angle_alpha  120.42830
_cell_angle_beta   119.40140
_cell_angle_gamma  90.14984
_cell_volume       172.97481
_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 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.00000 0.50000 0.50000 1.00000
  Ta3 Ta 0.00000 0.50000 0.00000 1.00000
  Ta4 Ta 0.00000 0.00000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  N1 N 0.24452 0.23990 0.49537 1.00000
  N2 N 0.24452 0.74915 0.00463 1.00000
  N3 N 0.75548 0.25085 0.99537 1.00000
  N4 N 0.75548 0.76010 0.50463 1.00000
  N5 N 0.23683 0.24719 0.98963 1.00000
  N6 N 0.75756 0.24719 0.51037 1.00000
  N7 N 0.24244 0.75281 0.48963 1.00000
  N8 N 0.76317 0.75281 0.01037 1.00000
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