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Ti3GaPd

Alexandria ALEX

Alex-ID: agm003705013 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ti3GaPd
Alex-ID
agm003705013
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
330.42
ų
Cell a
5.3993
Å
Cell b
5.3993
Å
Cell c
14.3201
Å
α angle
73.73
°
β angle
73.73
°
γ angle
56.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3GaPd
Ti
12.00 · 60.0%
Ga
4.00 · 20.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1743
eV/atom
Formation energy
-0.2967
eV/atom
Corrected total energy
-133.5626
eV
Raw total energy
-133.5626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
21.8737
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC3_4846_spg15

Decomposition

TiGaPd Ti2Ga Ti2Pd

Computed at

2022-04-18 02:46:12.668416

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: agm003705013).

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 agm003705013
data_agm003705013
_cell_length_a     5.39932
_cell_length_b     5.39932
_cell_length_c     14.32010
_cell_angle_alpha  73.72873
_cell_angle_beta   73.72873
_cell_angle_gamma  56.60453
_cell_volume       330.42186
_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 0.60601 0.03143 0.77935 1.00000
  Ti2 Ti 0.96857 0.39399 0.72065 1.00000
  Ti3 Ti 0.39399 0.96857 0.22065 1.00000
  Ti4 Ti 0.03143 0.60601 0.27935 1.00000
  Ti5 Ti 0.49045 0.01493 0.59390 1.00000
  Ti6 Ti 0.98507 0.50955 0.90610 1.00000
  Ti7 Ti 0.50955 0.98507 0.40610 1.00000
  Ti8 Ti 0.01493 0.49045 0.09390 1.00000
  Ti9 Ti 0.15110 0.92994 0.91205 1.00000
  Ti10 Ti 0.07006 0.84890 0.58795 1.00000
  Ti11 Ti 0.92994 0.15110 0.41205 1.00000
  Ti12 Ti 0.84890 0.07006 0.08795 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.00000 1.00000
  Ga3 Ga 0.71612 0.28388 0.25000 1.00000
  Ga4 Ga 0.28388 0.71612 0.75000 1.00000
  Pd1 Pd 0.58051 0.40843 0.89690 1.00000
  Pd2 Pd 0.59157 0.41949 0.60310 1.00000
  Pd3 Pd 0.41949 0.59157 0.10310 1.00000
  Pd4 Pd 0.40843 0.58051 0.39690 1.00000
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