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Ta2Ti3AlN6

Alexandria ALEX

Alex-ID: agm033293410 · Space group: C2/m (#12)

Basic Information

Formula
Ta2Ti3AlN6
Alex-ID
agm033293410
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.89
ų
Cell a
6.8139
Å
Cell b
6.8139
Å
Cell c
6.1142
Å
α angle
76.76
°
β angle
76.76
°
γ angle
25.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Ti3AlN6
Ta
2.00 · 16.7%
Ti
3.00 · 25.0%
Al
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1441
eV/atom
Formation energy
-1.5292
eV/atom
Corrected total energy
-117.2002
eV
Raw total energy
-117.2002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

TaN TiN AlN

Computed at

2024-08-14 16:41:22.979479

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: agm033293410).

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 agm033293410
data_agm033293410
_cell_length_a     6.81387
_cell_length_b     6.81387
_cell_length_c     6.11424
_cell_angle_alpha  76.76113
_cell_angle_beta   76.76113
_cell_angle_gamma  25.52268
_cell_volume       118.89378
_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 0.82905 0.82905 0.33866 1.00000
  Ta2 Ta 0.17095 0.17095 0.66134 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.83174 0.83174 0.83530 1.00000
  Ti3 Ti 0.16826 0.16826 0.16470 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  N1 N 0.34140 0.34140 0.07710 1.00000
  N2 N 0.65962 0.65962 0.41004 1.00000
  N3 N 0.65860 0.65860 0.92290 1.00000
  N4 N 0.00146 0.00146 0.76680 1.00000
  N5 N 0.99854 0.99854 0.23320 1.00000
  N6 N 0.34038 0.34038 0.58996 1.00000
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