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Zr2Ta3VN6

Alexandria ALEX

Alex-ID: agm045472964 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Ta3VN6
Alex-ID
agm045472964
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.21
ų
Cell a
5.4525
Å
Cell b
5.4525
Å
Cell c
5.4658
Å
α angle
80.50
°
β angle
80.50
°
γ angle
119.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Ta3VN6
Zr
2.00 · 16.7%
Ta
3.00 · 25.0%
V
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1912
eV/atom
Formation energy
-1.3440
eV/atom
Corrected total energy
-125.6154
eV
Raw total energy
-125.6154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
5.7805
Total magnetisation
1.5800
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

TaN ZrN VN

Computed at

2024-08-14 23:05:18.402361

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: agm045472964).

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 agm045472964
data_agm045472964
_cell_length_a     5.45245
_cell_length_b     5.45245
_cell_length_c     5.46579
_cell_angle_alpha  80.50484
_cell_angle_beta   80.50484
_cell_angle_gamma  119.76749
_cell_volume       133.21099
_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 0.66920 0.33080 0.50000 1.00000
  Zr2 Zr 0.33080 0.66920 0.50000 1.00000
  Ta1 Ta 0.84621 0.15379 0.00000 1.00000
  Ta2 Ta 0.15379 0.84621 0.00000 1.00000
  Ta3 Ta 0.50000 0.50000 0.00000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  N1 N 0.58494 0.91247 0.76367 1.00000
  N2 N 0.75470 0.75470 0.25377 1.00000
  N3 N 0.41506 0.08753 0.23633 1.00000
  N4 N 0.91247 0.58494 0.76367 1.00000
  N5 N 0.24530 0.24530 0.74623 1.00000
  N6 N 0.08753 0.41506 0.23633 1.00000
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