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Ga3Pd2Pt3

Alexandria ALEX

Alex-ID: agm005579201 · Space group: Immm (#71)

Basic Information

Formula
Ga3Pd2Pt3
Alex-ID
agm005579201
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
122.06
ų
Cell a
3.5137
Å
Cell b
4.1821
Å
Cell c
8.7440
Å
α angle
103.84
°
β angle
101.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3Pd2Pt3
Ga
3.00 · 37.5%
Pd
2.00 · 25.0%
Pt
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1023
eV/atom
Formation energy
-0.5108
eV/atom
Corrected total energy
-41.8239
eV
Raw total energy
-41.8239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_16_spg71

Decomposition

GaPdPt GaPt

Computed at

2023-06-05 16:28:43.036436

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: agm005579201).

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 agm005579201
data_agm005579201
_cell_length_a     3.51367
_cell_length_b     4.18213
_cell_length_c     8.74403
_cell_angle_alpha  103.83592
_cell_angle_beta   101.59065
_cell_angle_gamma  90.00000
_cell_volume       122.06173
_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 0.13580 0.13580 0.27160 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.86420 0.86420 0.72840 1.00000
  Pd1 Pd 0.74350 0.24350 0.48701 1.00000
  Pd2 Pd 0.25650 0.75650 0.51299 1.00000
  Pt1 Pt 0.61520 0.61520 0.23039 1.00000
  Pt2 Pt 0.38480 0.38480 0.76961 1.00000
  Pt3 Pt 0.50000 0.00000 0.00000 1.00000
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