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Ga2Pd3Pt

Alexandria ALEX

Alex-ID: agm059086786 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Ga2Pd3Pt
Alex-ID
agm059086786
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
181.43
ų
Cell a
4.0884
Å
Cell b
5.6246
Å
Cell c
7.8898
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Pd3Pt
Ga
4.00 · 33.3%
Pd
6.00 · 50.0%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6202
eV/atom
Corrected total energy
-62.8933
eV
Raw total energy
-62.8933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
5.6812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_388_spg4

Decomposition

Ga2Pd3Pt

Computed at

2024-09-13 15:12:42.460920

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: agm059086786).

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 agm059086786
data_agm059086786
_cell_length_a     4.08844
_cell_length_b     5.62456
_cell_length_c     7.88979
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.43097
_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 0.00000 0.30059 0.85892 1.00000
  Ga2 Ga 0.50000 0.21644 0.36069 1.00000
  Ga3 Ga 0.00000 0.80059 0.14108 1.00000
  Ga4 Ga 0.50000 0.71644 0.63931 1.00000
  Pd1 Pd 0.50000 0.04942 0.04521 1.00000
  Pd2 Pd 0.00000 0.34362 0.18296 1.00000
  Pd3 Pd 0.50000 0.54942 0.95479 1.00000
  Pd4 Pd 0.00000 0.84362 0.81704 1.00000
  Pd5 Pd 0.00000 0.96477 0.45701 1.00000
  Pd6 Pd 0.00000 0.46477 0.54299 1.00000
  Pt1 Pt 0.50000 0.17077 0.68449 1.00000
  Pt2 Pt 0.50000 0.67077 0.31551 1.00000
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