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Ga2Pt7Au

Alexandria ALEX

Alex-ID: agm003512005 · Space group: Cmmm (#65)

Basic Information

Formula
Ga2Pt7Au
Alex-ID
agm003512005
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
194.94
ų
Cell a
3.9946
Å
Cell b
7.6749
Å
Cell c
7.6749
Å
α angle
124.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Pt7Au
Ga
2.00 · 20.0%
Pt
7.00 · 70.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.4931
eV/atom
Formation energy
0.1454
eV/atom
Corrected total energy
-50.4980
eV
Raw total energy
-50.4980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7157
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_226_spg65

Decomposition

PtAu6 GaPt3 Pt

Computed at

2022-03-12 20:31:40.138994

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: agm003512005).

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 agm003512005
data_agm003512005
_cell_length_a     3.99464
_cell_length_b     7.67489
_cell_length_c     7.67489
_cell_angle_alpha  124.05826
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.93867
_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 0.50000 0.69073 0.30927 1.00000
  Ga2 Ga 0.50000 0.30927 0.69073 1.00000
  Pt1 Pt 0.00000 0.80128 0.19872 1.00000
  Pt2 Pt 0.00000 0.19872 0.80128 1.00000
  Pt3 Pt 0.50000 0.08436 0.29835 1.00000
  Pt4 Pt 0.50000 0.91564 0.70165 1.00000
  Pt5 Pt 0.50000 0.29835 0.08436 1.00000
  Pt6 Pt 0.50000 0.70165 0.91564 1.00000
  Pt7 Pt 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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