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HEAS Data Platform · Materials Science Database

Ti6AlSi

Alexandria ALEX

Alex-ID: agm005804800 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Ti6AlSi
Alex-ID
agm005804800
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
128.43
ų
Cell a
4.5909
Å
Cell b
5.6802
Å
Cell c
5.6802
Å
α angle
119.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6AlSi
Ti
6.00 · 75.0%
Al
1.00 · 12.5%
Si
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-0.3641
eV/atom
Corrected total energy
-59.4513
eV
Raw total energy
-59.4513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

Ti3Al Ti5Si3 Ti

Computed at

2023-07-24 15:59:12.341018

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: agm005804800).

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 agm005804800
data_agm005804800
_cell_length_a     4.59088
_cell_length_b     5.68020
_cell_length_c     5.68020
_cell_angle_alpha  119.87965
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       128.43382
_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 0.08872 0.41906 1.00000
  Ti2 Ti 0.00000 0.58094 0.91128 1.00000
  Ti3 Ti 0.00000 0.58158 0.41842 1.00000
  Ti4 Ti 0.50000 0.40495 0.07783 1.00000
  Ti5 Ti 0.50000 0.92217 0.59505 1.00000
  Ti6 Ti 0.50000 0.92140 0.07860 1.00000
  Al1 Al 0.50000 0.41669 0.58331 1.00000
  Si1 Si 0.00000 0.08322 0.91678 1.00000
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