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Ga6PdPt2

Alexandria ALEX

Alex-ID: agm017496000 · Space group: Immm (#71)

Basic Information

Formula
Ga6PdPt2
Alex-ID
agm017496000
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
162.02
ų
Cell a
7.3284
Å
Cell b
7.3284
Å
Cell c
7.3284
Å
α angle
145.88
°
β angle
132.20
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga6PdPt2
Ga
6.00 · 66.7%
Pd
1.00 · 11.1%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-0.5293
eV/atom
Corrected total energy
-40.3087
eV
Raw total energy
-40.3087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
3.1890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_720_spg71

Decomposition

Ga7Pd3 Ga2Pt GaPd

Computed at

2025-01-25 17:55:47

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: agm017496000).

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 agm017496000
data_agm017496000
_cell_length_a     7.32840
_cell_length_b     7.32840
_cell_length_c     7.32840
_cell_angle_alpha  145.88243
_cell_angle_beta   132.19961
_cell_angle_gamma  60.02621
_cell_volume       162.01703
_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
  Ga1 Ga 0.58624 0.83301 0.75324 1.00000
  Ga2 Ga 0.92023 0.16699 0.75324 1.00000
  Ga3 Ga 0.41376 0.16699 0.24676 1.00000
  Ga4 Ga 0.74411 0.50000 0.24411 1.00000
  Ga5 Ga 0.07977 0.83301 0.24676 1.00000
  Ga6 Ga 0.25589 0.50000 0.75589 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.83413 0.33413 0.50000 1.00000
  Pt2 Pt 0.16587 0.66587 0.50000 1.00000
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