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HEAS Data Platform · Materials Science Database

Ti6AlW

Alexandria ALEX

Alex-ID: agm005805080 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ti6AlW
Alex-ID
agm005805080
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
134.19
ų
Cell a
4.5929
Å
Cell b
4.5929
Å
Cell c
7.8091
Å
α angle
72.90
°
β angle
72.90
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6AlW
Ti
6.00 · 75.0%
Al
1.00 · 12.5%
W
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0930
eV/atom
Formation energy
-0.0627
eV/atom
Corrected total energy
-64.5697
eV
Raw total energy
-64.5697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4611
Total magnetisation
4.1218
μB

Additional Information

Prototype ID

ABC6_40_spg166

Decomposition

Ti3Al Ti TiW4

Computed at

2023-07-26 22:07:09.660938

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: agm005805080).

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 agm005805080
data_agm005805080
_cell_length_a     4.59295
_cell_length_b     4.59295
_cell_length_c     7.80907
_cell_angle_alpha  72.89776
_cell_angle_beta   72.89776
_cell_angle_gamma  60.00000
_cell_volume       134.18667
_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 0.62923 0.62923 0.11230 1.00000
  Ti2 Ti 0.12185 0.12185 0.63444 1.00000
  Ti3 Ti 0.87815 0.87815 0.36556 1.00000
  Ti4 Ti 0.37077 0.37077 0.88770 1.00000
  Ti5 Ti 0.24941 0.24941 0.25176 1.00000
  Ti6 Ti 0.75059 0.75059 0.74824 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
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