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Rb3Ga7Pt2

Alexandria ALEX

Alex-ID: agm026328702 · Space group: R-3m (#166)

Basic Information

Formula
Rb3Ga7Pt2
Alex-ID
agm026328702
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
310.10
ų
Cell a
8.5190
Å
Cell b
8.5190
Å
Cell c
8.5190
Å
α angle
47.74
°
β angle
47.74
°
γ angle
47.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ga7Pt2
Rb
3.00 · 25.0%
Ga
7.00 · 58.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-0.3048
eV/atom
Corrected total energy
-39.9418
eV
Raw total energy
-39.9418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Rb2Ga3 Ga2Pt Rb

Computed at

2025-05-16 08:19:38

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: agm026328702).

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 agm026328702
data_agm026328702
_cell_length_a     8.51895
_cell_length_b     8.51895
_cell_length_c     8.51895
_cell_angle_alpha  47.74345
_cell_angle_beta   47.74345
_cell_angle_gamma  47.74345
_cell_volume       310.09625
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.15086 0.15086 0.15086 1.00000
  Rb3 Rb 0.84914 0.84914 0.84914 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.12470 0.53311 0.53311 1.00000
  Ga3 Ga 0.53311 0.53311 0.12470 1.00000
  Ga4 Ga 0.53311 0.12470 0.53311 1.00000
  Ga5 Ga 0.87530 0.46689 0.46689 1.00000
  Ga6 Ga 0.46689 0.87530 0.46689 1.00000
  Ga7 Ga 0.46689 0.46689 0.87530 1.00000
  Pt1 Pt 0.30525 0.30525 0.30525 1.00000
  Pt2 Pt 0.69475 0.69475 0.69475 1.00000
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