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Ti6Al2N

Alexandria ALEX

Alex-ID: agm005776483 · Space group: Fm-3m (#225)

Basic Information

Formula
Ti6Al2N
Alex-ID
agm005776483
Elements
3
Sites
18
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
274.55
ų
Cell a
5.8285
Å
Cell b
5.8290
Å
Cell c
8.0812
Å
α angle
90.00
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6Al2N
Ti
12.00 · 66.7%
Al
4.00 · 22.2%
N
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-0.6741
eV/atom
Corrected total energy
-137.7593
eV
Raw total energy
-137.7593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
30.7521
Total magnetisation
0.0059
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Ti3AlN Ti3Al

Computed at

2023-07-08 23:21:11.817077

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: agm005776483).

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 agm005776483
data_agm005776483
_cell_length_a     5.82854
_cell_length_b     5.82902
_cell_length_c     8.08116
_cell_angle_alpha  90.00000
_cell_angle_beta   89.98718
_cell_angle_gamma  90.00000
_cell_volume       274.55498
_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 0.99999 0.99999 0.23995 1.00000
  Ti2 Ti 0.74654 0.74633 0.49993 1.00000
  Ti3 Ti 0.75364 0.75352 0.00009 1.00000
  Ti4 Ti 0.74636 0.25352 0.49991 1.00000
  Ti5 Ti 0.75346 0.24633 0.00007 1.00000
  Ti6 Ti 0.50001 0.49999 0.26005 1.00000
  Ti7 Ti 0.00001 0.00001 0.76005 1.00000
  Ti8 Ti 0.25346 0.25367 0.50007 1.00000
  Ti9 Ti 0.24636 0.24648 0.99991 1.00000
  Ti10 Ti 0.25364 0.74648 0.50009 1.00000
  Ti11 Ti 0.24654 0.75367 0.99993 1.00000
  Ti12 Ti 0.49999 0.50001 0.73995 1.00000
  Al1 Al 0.99989 0.50006 0.75000 1.00000
  Al2 Al 0.50011 0.00006 0.75000 1.00000
  Al3 Al 0.49989 0.99994 0.25000 1.00000
  Al4 Al 0.00011 0.49994 0.25000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
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