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TaNb2VN4

Alexandria ALEX

Alex-ID: agm014132020 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
TaNb2VN4
Alex-ID
agm014132020
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
168.54
ų
Cell a
6.1970
Å
Cell b
6.1970
Å
Cell c
6.1970
Å
α angle
120.13
°
β angle
119.66
°
γ angle
90.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNb2VN4
Ta
2.00 · 12.5%
Nb
4.00 · 25.0%
V
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2277
eV/atom
Formation energy
-1.0904
eV/atom
Corrected total energy
-163.2883
eV
Raw total energy
-163.2883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
11.0332
Total magnetisation
2.8616
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

TaN NbN VN

Computed at

2024-08-08 01:43:42.174295

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: agm014132020).

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 agm014132020
data_agm014132020
_cell_length_a     6.19699
_cell_length_b     6.19699
_cell_length_c     6.19699
_cell_angle_alpha  120.13364
_cell_angle_beta   119.65662
_cell_angle_gamma  90.18224
_cell_volume       168.54023
_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 0.50000 0.00000 0.00000 1.00000
  Ta2 Ta 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.50000 0.00000 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  Nb3 Nb 0.50000 0.00000 0.50000 1.00000
  Nb4 Nb 0.00000 0.00000 0.00000 1.00000
  V1 V 0.00000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  N1 N 0.26490 0.25756 0.00733 1.00000
  N2 N 0.75023 0.25756 0.49267 1.00000
  N3 N 0.24977 0.74244 0.50733 1.00000
  N4 N 0.73510 0.74244 0.99267 1.00000
  N5 N 0.74625 0.26033 0.01408 1.00000
  N6 N 0.74625 0.73216 0.48592 1.00000
  N7 N 0.25375 0.26784 0.51408 1.00000
  N8 N 0.25375 0.73967 0.98592 1.00000
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