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TiNb2(CrN3)2

Alexandria ALEX

Alex-ID: agm032185167 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TiNb2(CrN3)2
Alex-ID
agm032185167
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
128.37
ų
Cell a
6.0503
Å
Cell b
6.0503
Å
Cell c
6.0503
Å
α angle
52.32
°
β angle
52.32
°
γ angle
52.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNb2(CrN3)2
Ti
1.00 · 9.1%
Nb
2.00 · 18.2%
Cr
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.6776
eV/atom
Formation energy
-0.4446
eV/atom
Corrected total energy
-99.8864
eV
Raw total energy
-99.8864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_1028_spg12

Decomposition

Ti6CrN8 Nb5N6 CrN2 CrN

Computed at

2024-10-15 12:51:20.989640

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: agm032185167).

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 agm032185167
data_agm032185167
_cell_length_a     6.05033
_cell_length_b     6.05033
_cell_length_c     6.05033
_cell_angle_alpha  52.32347
_cell_angle_beta   52.32347
_cell_angle_gamma  52.32347
_cell_volume       128.37235
_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
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.81436 0.81436 0.81436 1.00000
  Nb2 Nb 0.18564 0.18564 0.18564 1.00000
  Cr1 Cr 0.38505 0.38505 0.38505 1.00000
  Cr2 Cr 0.61495 0.61495 0.61495 1.00000
  N1 N 0.22611 0.74506 0.74506 1.00000
  N2 N 0.74506 0.74506 0.22611 1.00000
  N3 N 0.74506 0.22611 0.74506 1.00000
  N4 N 0.25494 0.77389 0.25494 1.00000
  N5 N 0.25494 0.25494 0.77389 1.00000
  N6 N 0.77389 0.25494 0.25494 1.00000
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