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Ta3Ti3CrN8

Alexandria ALEX

Alex-ID: agm063593643 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ta3Ti3CrN8
Alex-ID
agm063593643
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
156.32
ų
Cell a
6.0462
Å
Cell b
6.0462
Å
Cell c
6.0462
Å
α angle
60.01
°
β angle
60.01
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Ti3CrN8
Ta
3.00 · 20.0%
Ti
3.00 · 20.0%
Cr
1.00 · 6.7%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-1.4409
eV/atom
Corrected total energy
-154.0992
eV
Raw total energy
-154.0992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
5.7659
Total magnetisation
1.8579
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Ta5N6 Ta3N5 TiN CrN

Computed at

2024-08-13 18:12:05.185229

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: agm063593643).

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 agm063593643
data_agm063593643
_cell_length_a     6.04618
_cell_length_b     6.04618
_cell_length_c     6.04618
_cell_angle_alpha  60.00921
_cell_angle_beta   60.00921
_cell_angle_gamma  60.00921
_cell_volume       156.32167
_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 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.50000 1.00000
  Ta3 Ta 0.50000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  Ti2 Ti 0.50000 0.50000 0.00000 1.00000
  Ti3 Ti 0.00000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  N1 N 0.74732 0.74732 0.74732 1.00000
  N2 N 0.25268 0.25268 0.25268 1.00000
  N3 N 0.24375 0.75437 0.24375 1.00000
  N4 N 0.75625 0.24563 0.75625 1.00000
  N5 N 0.24375 0.24375 0.75437 1.00000
  N6 N 0.75625 0.75625 0.24563 1.00000
  N7 N 0.75437 0.24375 0.24375 1.00000
  N8 N 0.24563 0.75625 0.75625 1.00000
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