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Ga8SiPt6

Alexandria ALEX

Alex-ID: agm006041925 · Space group: R-3 (#148)

Basic Information

Formula
Ga8SiPt6
Alex-ID
agm006041925
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
252.65
ų
Cell a
6.8369
Å
Cell b
6.8371
Å
Cell c
6.8369
Å
α angle
65.42
°
β angle
65.42
°
γ angle
65.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga8SiPt6
Ga
8.00 · 53.3%
Si
1.00 · 6.7%
Pt
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0362
eV/atom
Formation energy
-0.5680
eV/atom
Corrected total energy
-74.7060
eV
Raw total energy
-74.7060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
3.6854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_64_spg148

Decomposition

SiPt Ga2Pt GaPt

Computed at

2023-08-31 13:26:40.068897

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: agm006041925).

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 agm006041925
data_agm006041925
_cell_length_a     6.83687
_cell_length_b     6.83714
_cell_length_c     6.83693
_cell_angle_alpha  65.42253
_cell_angle_beta   65.42359
_cell_angle_gamma  65.42508
_cell_volume       252.64897
_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 0.22064 0.53719 0.88385 1.00000
  Ga2 Ga 0.11614 0.77937 0.46280 1.00000
  Ga3 Ga 0.46280 0.11615 0.77936 1.00000
  Ga4 Ga 0.66563 0.66563 0.66563 1.00000
  Ga5 Ga 0.33437 0.33437 0.33437 1.00000
  Ga6 Ga 0.53720 0.88385 0.22064 1.00000
  Ga7 Ga 0.88386 0.22063 0.53720 1.00000
  Ga8 Ga 0.77936 0.46281 0.11615 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.05566 0.37662 0.73203 1.00000
  Pt2 Pt 0.26797 0.94431 0.62339 1.00000
  Pt3 Pt 0.62340 0.26797 0.94433 1.00000
  Pt4 Pt 0.37660 0.73203 0.05567 1.00000
  Pt5 Pt 0.73203 0.05569 0.37661 1.00000
  Pt6 Pt 0.94434 0.62338 0.26797 1.00000
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