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TaTi(NbN2)2

Alexandria ALEX

Alex-ID: agm013899596 · Space group: Imma (#74)

Basic Information

Formula
TaTi(NbN2)2
Alex-ID
agm013899596
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
170.22
ų
Cell a
6.2193
Å
Cell b
6.2193
Å
Cell c
6.2193
Å
α angle
120.15
°
β angle
119.75
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTi(NbN2)2
Ta
2.00 · 12.5%
Ti
2.00 · 12.5%
Nb
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1523
eV/atom
Formation energy
-1.3027
eV/atom
Corrected total energy
-164.2372
eV
Raw total energy
-164.2372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

TaN TiN NbN

Computed at

2024-08-08 01:36:11.790406

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: agm013899596).

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 agm013899596
data_agm013899596
_cell_length_a     6.21928
_cell_length_b     6.21928
_cell_length_c     6.21928
_cell_angle_alpha  120.15265
_cell_angle_beta   119.75471
_cell_angle_gamma  90.08059
_cell_volume       170.21647
_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 0.00000 0.50000 0.50000 1.00000
  Ta2 Ta 0.50000 0.50000 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.00000 1.00000
  Nb1 Nb 0.50000 0.00000 0.50000 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  Nb4 Nb 0.50000 0.00000 0.00000 1.00000
  N1 N 0.75673 0.26429 0.00756 1.00000
  N2 N 0.75673 0.74916 0.49244 1.00000
  N3 N 0.24327 0.25084 0.50756 1.00000
  N4 N 0.24327 0.73571 0.99244 1.00000
  N5 N 0.23308 0.74606 0.48702 1.00000
  N6 N 0.75904 0.74606 0.01298 1.00000
  N7 N 0.24096 0.25394 0.98702 1.00000
  N8 N 0.76692 0.25394 0.51298 1.00000
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