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Zr2TiVN6

Alexandria ALEX

Alex-ID: agm013483965 · Space group: P-1 (#2)

Basic Information

Formula
Zr2TiVN6
Alex-ID
agm013483965
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
227.69
ų
Cell a
5.5197
Å
Cell b
5.6272
Å
Cell c
7.3654
Å
α angle
89.12
°
β angle
87.96
°
γ angle
95.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2TiVN6
Zr
4.00 · 20.0%
Ti
2.00 · 10.0%
V
2.00 · 10.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2662
eV/atom
Formation energy
-1.1831
eV/atom
Corrected total energy
-187.3117
eV
Raw total energy
-187.3117
eV

Electronic Structure

Indirect band gap
0.0647
eV
Direct band gap
0.1270
eV
DOS at Fermi level
1.5137
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_638_spg14

Decomposition

Zr(Ti2N3)2 Zr3N4 N2 VN

Computed at

2024-06-24 11:47:42.899225

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: agm013483965).

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 agm013483965
data_agm013483965
_cell_length_a     5.51971
_cell_length_b     5.62719
_cell_length_c     7.36536
_cell_angle_alpha  89.11726
_cell_angle_beta   87.96268
_cell_angle_gamma  95.06861
_cell_volume       227.69307
_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 0.24978 0.34900 0.44876 1.00000
  Zr2 Zr 0.76394 0.69130 0.02742 1.00000
  Zr3 Zr 0.23606 0.30870 0.97258 1.00000
  Zr4 Zr 0.75022 0.65100 0.55124 1.00000
  Ti1 Ti 0.28084 0.80491 0.23306 1.00000
  Ti2 Ti 0.71916 0.19509 0.76694 1.00000
  V1 V 0.79194 0.22601 0.25150 1.00000
  V2 V 0.20806 0.77399 0.74850 1.00000
  N1 N 0.14639 0.73199 0.50457 1.00000
  N2 N 0.37604 0.71196 0.98524 1.00000
  N3 N 0.85361 0.26801 0.49543 1.00000
  N4 N 0.62396 0.28804 0.01476 1.00000
  N5 N 0.54642 0.62249 0.31604 1.00000
  N6 N 0.03490 0.47866 0.18606 1.00000
  N7 N 0.42832 0.13296 0.24858 1.00000
  N8 N 0.95309 0.98646 0.18348 1.00000
  N9 N 0.04691 0.01354 0.81652 1.00000
  N10 N 0.57168 0.86704 0.75142 1.00000
  N11 N 0.45358 0.37751 0.68396 1.00000
  N12 N 0.96510 0.52134 0.81394 1.00000
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