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Ga2PtAu

Alexandria ALEX

Alex-ID: agm005751033 · Space group: Pnma (#62)

Basic Information

Formula
Ga2PtAu
Alex-ID
agm005751033
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
279.19
ų
Cell a
3.5495
Å
Cell b
6.2751
Å
Cell c
12.5351
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2PtAu
Ga
8.00 · 50.0%
Pt
4.00 · 25.0%
Au
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0714
eV/atom
Formation energy
-0.3719
eV/atom
Corrected total energy
-67.6471
eV
Raw total energy
-67.6471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0747
eV
DOS at Fermi level
5.5301
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8279_spg19

Decomposition

Ga2Pt GaAu2 GaPt

Computed at

2023-07-12 02:42:50.773872

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: agm005751033).

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 agm005751033
data_agm005751033
_cell_length_a     3.54945
_cell_length_b     6.27506
_cell_length_c     12.53509
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       279.19433
_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 0.25000 0.32955 0.21518 1.00000
  Ga2 Ga 0.25000 0.17045 0.71518 1.00000
  Ga3 Ga 0.75000 0.67045 0.78482 1.00000
  Ga4 Ga 0.75000 0.82955 0.28482 1.00000
  Ga5 Ga 0.25000 0.67083 0.45372 1.00000
  Ga6 Ga 0.25000 0.82917 0.95372 1.00000
  Ga7 Ga 0.75000 0.32917 0.54628 1.00000
  Ga8 Ga 0.75000 0.17083 0.04628 1.00000
  Pt1 Pt 0.25000 0.55396 0.64598 1.00000
  Pt2 Pt 0.25000 0.94604 0.14598 1.00000
  Pt3 Pt 0.75000 0.44604 0.35402 1.00000
  Pt4 Pt 0.75000 0.05396 0.85402 1.00000
  Au1 Au 0.25000 0.07205 0.39706 1.00000
  Au2 Au 0.25000 0.42795 0.89706 1.00000
  Au3 Au 0.75000 0.92795 0.60294 1.00000
  Au4 Au 0.75000 0.57205 0.10294 1.00000
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