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Ga8Pt2Rh3

Alexandria ALEX

Alex-ID: agm017387265 · Space group: Cmmm (#65)

Basic Information

Formula
Ga8Pt2Rh3
Alex-ID
agm017387265
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
215.51
ų
Cell a
7.3108
Å
Cell b
7.3108
Å
Cell c
4.2589
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga8Pt2Rh3
Ga
8.00 · 61.5%
Pt
2.00 · 15.4%
Rh
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-0.5767
eV/atom
Corrected total energy
-65.9625
eV
Raw total energy
-65.9625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_140_spg12

Decomposition

Ga17Rh10 Ga2Pt GaRh

Computed at

2025-03-04 21:49:18

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: agm017387265).

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 agm017387265
data_agm017387265
_cell_length_a     7.31084
_cell_length_b     7.31084
_cell_length_c     4.25889
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.78208
_cell_volume       215.50923
_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 0.61555 0.38445 0.50000 1.00000
  Ga2 Ga 0.38445 0.61555 0.50000 1.00000
  Ga3 Ga 0.13005 0.86995 0.50000 1.00000
  Ga4 Ga 0.86995 0.13005 0.50000 1.00000
  Ga5 Ga 0.61518 0.85781 0.00000 1.00000
  Ga6 Ga 0.14219 0.38482 0.00000 1.00000
  Ga7 Ga 0.85781 0.61518 0.00000 1.00000
  Ga8 Ga 0.38482 0.14219 0.00000 1.00000
  Pt1 Pt 0.24778 0.75222 0.00000 1.00000
  Pt2 Pt 0.75222 0.24778 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.24179 0.24179 0.50000 1.00000
  Rh3 Rh 0.75821 0.75821 0.50000 1.00000
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