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Ti5Ga3Pd

Alexandria ALEX

Alex-ID: agm003563019 · Space group: C2/m (#12)

Basic Information

Formula
Ti5Ga3Pd
Alex-ID
agm003563019
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
332.92
ų
Cell a
5.8567
Å
Cell b
5.8567
Å
Cell c
9.8786
Å
α angle
86.63
°
β angle
86.63
°
γ angle
80.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Ga3Pd
Ti
10.00 · 55.6%
Ga
6.00 · 33.3%
Pd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.5164
eV/atom
Formation energy
0.0298
eV/atom
Corrected total energy
-106.9739
eV
Raw total energy
-106.9739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
20.0019
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB3C5_189_spg12

Decomposition

TiGaPd Ti2Ga

Computed at

2022-03-25 08:01:30.751589

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: agm003563019).

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 agm003563019
data_agm003563019
_cell_length_a     5.85667
_cell_length_b     5.85667
_cell_length_c     9.87857
_cell_angle_alpha  86.63110
_cell_angle_beta   86.63110
_cell_angle_gamma  80.20993
_cell_volume       332.91940
_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 0.00660 0.40260 0.33840 1.00000
  Ti2 Ti 0.33295 0.66705 0.00000 1.00000
  Ti3 Ti 0.72837 0.72837 0.15277 1.00000
  Ti4 Ti 0.47594 0.47594 0.28937 1.00000
  Ti5 Ti 0.52406 0.52406 0.71063 1.00000
  Ti6 Ti 0.27163 0.27163 0.84723 1.00000
  Ti7 Ti 0.40260 0.00660 0.33840 1.00000
  Ti8 Ti 0.66705 0.33295 0.00000 1.00000
  Ti9 Ti 0.99340 0.59740 0.66160 1.00000
  Ti10 Ti 0.59740 0.99340 0.66160 1.00000
  Ga1 Ga 0.74821 0.74821 0.88524 1.00000
  Ga2 Ga 0.70218 0.70218 0.45995 1.00000
  Ga3 Ga 0.00000 0.00000 0.00000 1.00000
  Ga4 Ga 0.00000 0.00000 0.50000 1.00000
  Ga5 Ga 0.25179 0.25179 0.11476 1.00000
  Ga6 Ga 0.29782 0.29782 0.54005 1.00000
  Pd1 Pd 0.02124 0.02124 0.74385 1.00000
  Pd2 Pd 0.97876 0.97876 0.25615 1.00000
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