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Ti3GaPd

Alexandria ALEX

Alex-ID: agm005904067 · Space group: Cmcm (#63)

Basic Information

Formula
Ti3GaPd
Alex-ID
agm005904067
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
167.78
ų
Cell a
4.8693
Å
Cell b
4.8977
Å
Cell c
7.4494
Å
α angle
109.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3GaPd
Ti
6.00 · 60.0%
Ga
2.00 · 20.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3073
eV/atom
Formation energy
-0.1638
eV/atom
Corrected total energy
-65.4518
eV
Raw total energy
-65.4518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
10.0066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_182_spg63

Decomposition

TiGaPd Ti2Ga Ti2Pd

Computed at

2023-07-06 02:42:44.743666

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: agm005904067).

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 agm005904067
data_agm005904067
_cell_length_a     4.86933
_cell_length_b     4.89767
_cell_length_c     7.44940
_cell_angle_alpha  109.19167
_cell_angle_beta   89.99996
_cell_angle_gamma  90.00009
_cell_volume       167.78273
_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 0.91156 0.32507 1.00000
  Ti2 Ti 0.75000 0.41351 0.32507 1.00000
  Ti3 Ti 0.25000 0.58649 0.67493 1.00000
  Ti4 Ti 0.25000 0.08844 0.67493 1.00000
  Ti5 Ti 0.00000 0.00000 0.00000 1.00000
  Ti6 Ti 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.75000 0.83280 0.66560 1.00000
  Ga2 Ga 0.25000 0.16720 0.33440 1.00000
  Pd1 Pd 0.75000 0.43738 0.87476 1.00000
  Pd2 Pd 0.25000 0.56262 0.12524 1.00000
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