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Zr(Ti2Al3)2

Alexandria ALEX

Alex-ID: agm003661338 · Space group: I-42m (#121)

Basic Information

Formula
Zr(Ti2Al3)2
Alex-ID
agm003661338
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
222.58
ų
Cell a
6.8616
Å
Cell b
6.8616
Å
Cell c
6.8616
Å
α angle
87.23
°
β angle
121.61
°
γ angle
121.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(Ti2Al3)2
Zr
1.00 · 9.1%
Ti
4.00 · 36.4%
Al
6.00 · 54.5%

Energy & Stability

Energy above hull
0.6329
eV/atom
Formation energy
0.1922
eV/atom
Corrected total energy
-60.4866
eV
Raw total energy
-60.4866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
11.3757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

TiAl ZrAl2

Computed at

2022-04-08 10:23:06.143112

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: agm003661338).

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 agm003661338
data_agm003661338
_cell_length_a     6.86156
_cell_length_b     6.86156
_cell_length_c     6.86156
_cell_angle_alpha  87.22872
_cell_angle_beta   121.61269
_cell_angle_gamma  121.61269
_cell_volume       222.57949
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.00000 0.25607 0.54238 1.00000
  Ti2 Ti 0.71369 0.45762 0.45762 1.00000
  Ti3 Ti 0.00000 0.54238 0.25607 1.00000
  Ti4 Ti 0.28631 0.74393 0.74393 1.00000
  Al1 Al 0.00000 0.89691 0.40779 1.00000
  Al2 Al 0.00000 0.40779 0.89691 1.00000
  Al3 Al 0.51088 0.10309 0.10309 1.00000
  Al4 Al 0.50000 0.00000 0.50000 1.00000
  Al5 Al 0.48912 0.59221 0.59221 1.00000
  Al6 Al 0.50000 0.50000 0.00000 1.00000
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