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Ti5ZnGa2

Alexandria ALEX

Alex-ID: agm005961335 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti5ZnGa2
Alex-ID
agm005961335
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
127.97
ų
Cell a
4.0234
Å
Cell b
4.0234
Å
Cell c
8.4017
Å
α angle
103.85
°
β angle
103.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5ZnGa2
Ti
5.00 · 62.5%
Zn
1.00 · 12.5%
Ga
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0624
eV/atom
Formation energy
-0.2867
eV/atom
Corrected total energy
-49.1047
eV
Raw total energy
-49.1047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_554_spg139

Decomposition

Ti2Ga TiZn

Computed at

2023-09-05 13:56:15

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: agm005961335).

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 agm005961335
data_agm005961335
_cell_length_a     4.02337
_cell_length_b     4.02337
_cell_length_c     8.40170
_cell_angle_alpha  103.85339
_cell_angle_beta   103.85337
_cell_angle_gamma  89.99999
_cell_volume       127.96828
_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 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.87225 0.37225 0.74451 1.00000
  Ti3 Ti 0.37225 0.87225 0.74451 1.00000
  Ti4 Ti 0.12775 0.62775 0.25549 1.00000
  Ti5 Ti 0.62775 0.12775 0.25549 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.74984 0.74984 0.49968 1.00000
  Ga2 Ga 0.25016 0.25016 0.50032 1.00000
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