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Ti6Al2Zn

Alexandria ALEX

Alex-ID: agm005754340 · Space group: C2/m (#12)

Basic Information

Formula
Ti6Al2Zn
Alex-ID
agm005754340
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.94
ų
Cell a
2.9182
Å
Cell b
9.8870
Å
Cell c
7.0576
Å
α angle
48.26
°
β angle
89.96
°
γ angle
98.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6Al2Zn
Ti
6.00 · 66.7%
Al
2.00 · 22.2%
Zn
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-0.2165
eV/atom
Corrected total energy
-58.0874
eV
Raw total energy
-58.0874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
10.2951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1803_spg12

Decomposition

Ti2AlZn Ti5AlZn4 Ti3Al

Computed at

2023-07-12 09:35:29.248278

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: agm005754340).

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 agm005754340
data_agm005754340
_cell_length_a     2.91822
_cell_length_b     9.88696
_cell_length_c     7.05763
_cell_angle_alpha  48.25921
_cell_angle_beta   89.96270
_cell_angle_gamma  98.46109
_cell_volume       148.93965
_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 0.94339 0.38724 0.28464 1.00000
  Ti2 Ti 0.05660 0.61276 0.71537 1.00000
  Ti3 Ti 0.72455 0.94898 0.37711 1.00000
  Ti4 Ti 0.83692 0.17352 0.83604 1.00000
  Ti5 Ti 0.16309 0.82648 0.16396 1.00000
  Ti6 Ti 0.27545 0.05102 0.62288 1.00000
  Al1 Al 0.38913 0.27833 0.06998 1.00000
  Al2 Al 0.61087 0.72167 0.93003 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
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