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Ti3Ga5Pd

Alexandria ALEX

Alex-ID: agm003565403 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ti3Ga5Pd
Alex-ID
agm003565403
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
288.32
ų
Cell a
5.3958
Å
Cell b
7.8549
Å
Cell c
7.8549
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Ga5Pd
Ti
6.00 · 33.3%
Ga
10.00 · 55.6%
Pd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1840
eV/atom
Formation energy
-0.3287
eV/atom
Corrected total energy
-93.9647
eV
Raw total energy
-93.9647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5212
Total magnetisation
-0.0027
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

TiGa2 TiGaPd

Computed at

2022-03-25 07:32:45.343764

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: agm003565403).

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 agm003565403
data_agm003565403
_cell_length_a     5.39584
_cell_length_b     7.85487
_cell_length_c     7.85487
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       288.31523
_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 0.75000 0.37638 0.00000 1.00000
  Ti2 Ti 0.75000 0.62362 0.62362 1.00000
  Ti3 Ti 0.75000 0.00000 0.37638 1.00000
  Ti4 Ti 0.25000 0.62362 0.00000 1.00000
  Ti5 Ti 0.25000 0.37638 0.37638 1.00000
  Ti6 Ti 0.25000 0.00000 0.62362 1.00000
  Ga1 Ga 0.00000 0.33333 0.66667 1.00000
  Ga2 Ga 0.50000 0.66667 0.33333 1.00000
  Ga3 Ga 0.00000 0.66667 0.33333 1.00000
  Ga4 Ga 0.50000 0.33333 0.66667 1.00000
  Ga5 Ga 0.75000 0.71409 0.00000 1.00000
  Ga6 Ga 0.75000 0.28591 0.28591 1.00000
  Ga7 Ga 0.75000 0.00000 0.71409 1.00000
  Ga8 Ga 0.25000 0.28591 0.00000 1.00000
  Ga9 Ga 0.25000 0.71409 0.71409 1.00000
  Ga10 Ga 0.25000 0.00000 0.28591 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
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