Navigation

HEAS Data Platform · Materials Science Database

YTi2Ga3

Alexandria ALEX

Alex-ID: agm071815586 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
YTi2Ga3
Alex-ID
agm071815586
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
115.49
ų
Cell a
5.5419
Å
Cell b
5.5419
Å
Cell c
4.3420
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTi2Ga3
Y
1.00 · 16.7%
Ti
2.00 · 33.3%
Ga
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1324
eV/atom
Formation energy
-0.4082
eV/atom
Corrected total energy
-33.7900
eV
Raw total energy
-33.7900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
3.6574
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Y3Ga5 Ti5Ga3 TiGa

Computed at

2024-09-13 13:47:30.424860

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: agm071815586).

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 agm071815586
data_agm071815586
_cell_length_a     5.54188
_cell_length_b     5.54188
_cell_length_c     4.34202
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       115.48777
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.66667 0.33333 0.00000 1.00000
  Ti2 Ti 0.33333 0.66667 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Ga3 Ga 0.50000 0.00000 0.50000 1.00000
Get direct link