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Zr2TiVN4

Alexandria ALEX

Alex-ID: agm014649068 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Zr2TiVN4
Alex-ID
agm014649068
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
172.33
ų
Cell a
6.2478
Å
Cell b
6.2478
Å
Cell c
6.2478
Å
α angle
120.31
°
β angle
119.79
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2TiVN4
Zr
4.00 · 25.0%
Ti
2.00 · 12.5%
V
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1143
eV/atom
Formation energy
-1.6374
eV/atom
Corrected total energy
-158.0377
eV
Raw total energy
-158.0377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
7.6083
Total magnetisation
0.7966
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

TiN ZrN VN

Computed at

2024-06-27 09:36:42.551861

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: agm014649068).

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 agm014649068
data_agm014649068
_cell_length_a     6.24784
_cell_length_b     6.24784
_cell_length_c     6.24784
_cell_angle_alpha  120.30766
_cell_angle_beta   119.78540
_cell_angle_gamma  89.92002
_cell_volume       172.32895
_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 0.00000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Zr3 Zr 0.00000 0.50000 0.50000 1.00000
  Zr4 Zr 0.50000 0.50000 0.00000 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  V1 V 0.50000 0.00000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  N1 N 0.74258 0.75603 0.98654 1.00000
  N2 N 0.26949 0.75603 0.51346 1.00000
  N3 N 0.73051 0.24397 0.48654 1.00000
  N4 N 0.25742 0.24397 0.01346 1.00000
  N5 N 0.74310 0.22963 0.98652 1.00000
  N6 N 0.74310 0.75658 0.51348 1.00000
  N7 N 0.25690 0.24342 0.48652 1.00000
  N8 N 0.25690 0.77037 0.01348 1.00000
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