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Ta2Nb3VN6

Alexandria ALEX

Alex-ID: agm041237338 · Space group: C2/m (#12)

Basic Information

Formula
Ta2Nb3VN6
Alex-ID
agm041237338
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.29
ų
Cell a
6.9353
Å
Cell b
6.9353
Å
Cell c
6.3411
Å
α angle
77.85
°
β angle
77.85
°
γ angle
25.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Nb3VN6
Ta
2.00 · 16.7%
Nb
3.00 · 25.0%
V
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2315
eV/atom
Formation energy
-1.0878
eV/atom
Corrected total energy
-123.8017
eV
Raw total energy
-123.8017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
6.0860
Total magnetisation
0.9720
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

TaN NbN VN

Computed at

2024-10-15 05:51:19.693226

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: agm041237338).

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 agm041237338
data_agm041237338
_cell_length_a     6.93526
_cell_length_b     6.93526
_cell_length_c     6.34108
_cell_angle_alpha  77.84613
_cell_angle_beta   77.84613
_cell_angle_gamma  25.51671
_cell_volume       128.28520
_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
  Ta1 Ta 0.15111 0.15111 0.65225 1.00000
  Ta2 Ta 0.84889 0.84889 0.34775 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.17176 0.17176 0.13767 1.00000
  Nb3 Nb 0.82824 0.82824 0.86233 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  N1 N 0.65900 0.65900 0.88989 1.00000
  N2 N 0.32280 0.32280 0.59702 1.00000
  N3 N 0.34100 0.34100 0.11011 1.00000
  N4 N 0.00710 0.00710 0.22852 1.00000
  N5 N 0.99290 0.99290 0.77148 1.00000
  N6 N 0.67720 0.67720 0.40298 1.00000
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