Navigation

HEAS Data Platform · Materials Science Database

Ta4NbN

Alexandria ALEX

Alex-ID: agm003746098 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ta4NbN
Alex-ID
agm003746098
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
201.29
ų
Cell a
6.6010
Å
Cell b
5.4078
Å
Cell c
5.8048
Å
α angle
90.00
°
β angle
103.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4NbN
Ta
8.00 · 66.7%
Nb
2.00 · 16.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.4129
eV/atom
Formation energy
-0.1197
eV/atom
Corrected total energy
-132.3017
eV
Raw total energy
-132.3017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
5.7910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1357_spg14

Decomposition

Ta2Nb Ta2N

Computed at

2022-04-21 23:20:16.923972

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: agm003746098).

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 agm003746098
data_agm003746098
_cell_length_a     6.60101
_cell_length_b     5.40782
_cell_length_c     5.80482
_cell_angle_alpha  90.00000
_cell_angle_beta   103.72972
_cell_angle_gamma  90.00000
_cell_volume       201.29440
_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 0.88141 0.59118 0.15598 1.00000
  Ta2 Ta 0.61859 0.09118 0.84402 1.00000
  Ta3 Ta 0.30110 0.34696 0.40606 1.00000
  Ta4 Ta 0.19890 0.84696 0.59394 1.00000
  Ta5 Ta 0.11859 0.40882 0.84402 1.00000
  Ta6 Ta 0.38141 0.90882 0.15598 1.00000
  Ta7 Ta 0.69890 0.65304 0.59394 1.00000
  Ta8 Ta 0.80110 0.15304 0.40606 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  N1 N 0.50000 0.00000 0.50000 1.00000
  N2 N 0.00000 0.50000 0.50000 1.00000
Get direct link