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Ti3(GaPd)2

Alexandria ALEX

Alex-ID: agm009656378 · Space group: Immm (#71)

Basic Information

Formula
Ti3(GaPd)2
Alex-ID
agm009656378
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
111.89
ų
Cell a
9.6292
Å
Cell b
9.6292
Å
Cell c
9.6292
Å
α angle
162.65
°
β angle
155.14
°
γ angle
30.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3(GaPd)2
Ti
3.00 · 42.9%
Ga
2.00 · 28.6%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0886
eV/atom
Formation energy
-0.5000
eV/atom
Corrected total energy
-43.6290
eV
Raw total energy
-43.6290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
7.4009
Total magnetisation
0.2199
μB

Additional Information

Prototype ID

A2B2C3_33_spg71

Decomposition

TiGaPd Ti2Ga Ti2Pd

Computed at

2024-03-08 11:45:27.029282

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: agm009656378).

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 agm009656378
data_agm009656378
_cell_length_a     9.62924
_cell_length_b     9.62924
_cell_length_c     9.62924
_cell_angle_alpha  162.64913
_cell_angle_beta   155.13578
_cell_angle_gamma  30.48035
_cell_volume       111.89340
_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 0.29277 0.29277 0.00000 1.00000
  Ti3 Ti 0.70723 0.70723 0.00000 1.00000
  Ga1 Ga 0.85210 0.85210 0.00000 1.00000
  Ga2 Ga 0.14790 0.14790 0.00000 1.00000
  Pd1 Pd 0.42890 0.92890 0.50000 1.00000
  Pd2 Pd 0.57110 0.07110 0.50000 1.00000
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