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Ti5Zn2Ga5

Alexandria ALEX

Alex-ID: agm005665443 · Space group: C2/m (#12)

Basic Information

Formula
Ti5Zn2Ga5
Alex-ID
agm005665443
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.66
ų
Cell a
4.1233
Å
Cell b
7.2410
Å
Cell c
7.1589
Å
α angle
97.75
°
β angle
73.26
°
γ angle
73.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Zn2Ga5
Ti
5.00 · 41.7%
Zn
2.00 · 16.7%
Ga
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0691
eV/atom
Formation energy
-0.3525
eV/atom
Corrected total energy
-61.4073
eV
Raw total energy
-61.4073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3667
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

TiZn2Ga TiGa

Computed at

2023-06-19 08:04:40.003719

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: agm005665443).

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 agm005665443
data_agm005665443
_cell_length_a     4.12333
_cell_length_b     7.24102
_cell_length_c     7.15886
_cell_angle_alpha  97.75378
_cell_angle_beta   73.26244
_cell_angle_gamma  73.45785
_cell_volume       190.65945
_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 0.50000 0.50000 1.00000
  Ti2 Ti 0.68132 0.72325 0.91411 1.00000
  Ti3 Ti 0.34806 0.97556 0.32832 1.00000
  Ti4 Ti 0.65194 0.02444 0.67168 1.00000
  Ti5 Ti 0.31868 0.27675 0.08589 1.00000
  Zn1 Zn 0.38546 0.46242 0.76667 1.00000
  Zn2 Zn 0.61454 0.53758 0.23333 1.00000
  Ga1 Ga 0.69842 0.23269 0.37047 1.00000
  Ga2 Ga 0.95055 0.28798 0.81092 1.00000
  Ga3 Ga 0.04945 0.71202 0.18908 1.00000
  Ga4 Ga 0.30158 0.76731 0.62953 1.00000
  Ga5 Ga 0.00000 0.00000 0.00000 1.00000
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