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Ti3Al2Zn7

Alexandria ALEX

Alex-ID: agm024632575 · Space group: R-3m (#166)

Basic Information

Formula
Ti3Al2Zn7
Alex-ID
agm024632575
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.29
ų
Cell a
8.8002
Å
Cell b
8.8002
Å
Cell c
8.8002
Å
α angle
33.54
°
β angle
33.54
°
γ angle
33.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Al2Zn7
Ti
3.00 · 25.0%
Al
2.00 · 16.7%
Zn
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1636
eV/atom
Formation energy
-0.1087
eV/atom
Corrected total energy
-41.4283
eV
Raw total energy
-41.4283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6358
Total magnetisation
2.3332
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Ti2AlZn5 TiAlZn2

Computed at

2025-05-15 09:33:00

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: agm024632575).

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 agm024632575
data_agm024632575
_cell_length_a     8.80024
_cell_length_b     8.80024
_cell_length_c     8.80024
_cell_angle_alpha  33.53807
_cell_angle_beta   33.53807
_cell_angle_gamma  33.53807
_cell_volume       185.29468
_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 0.00000 0.00000 1.00000
  Ti2 Ti 0.14571 0.14571 0.14571 1.00000
  Ti3 Ti 0.85429 0.85429 0.85429 1.00000
  Al1 Al 0.33450 0.33450 0.33450 1.00000
  Al2 Al 0.66550 0.66550 0.66550 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.07991 0.58970 0.58970 1.00000
  Zn3 Zn 0.58970 0.58970 0.07991 1.00000
  Zn4 Zn 0.58970 0.07991 0.58970 1.00000
  Zn5 Zn 0.92009 0.41030 0.41030 1.00000
  Zn6 Zn 0.41030 0.92009 0.41030 1.00000
  Zn7 Zn 0.41030 0.41030 0.92009 1.00000
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