Navigation

HEAS Data Platform · Materials Science Database

Ga(PtRh)2

Alexandria ALEX

Alex-ID: agm002979331 · Space group: P4/mbm (#127)

Basic Information

Formula
Ga(PtRh)2
Alex-ID
agm002979331
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
162.58
ų
Cell a
6.5668
Å
Cell b
6.5668
Å
Cell c
3.7701
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga(PtRh)2
Rh
4.00 · 40.0%
Ga
2.00 · 20.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3380
eV/atom
Formation energy
0.0122
eV/atom
Corrected total energy
-59.6947
eV
Raw total energy
-59.6947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0334
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Ga2PtRh3 GaRh7 GaPt3

Computed at

2023-03-25 18:20:38.457275

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: agm002979331).

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 agm002979331
data_agm002979331
_cell_length_a     6.56684
_cell_length_b     6.56684
_cell_length_c     3.77013
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.58080
_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
  Rh1 Rh 0.14675 0.64675 0.50000 1.00000
  Rh2 Rh 0.64675 0.85325 0.50000 1.00000
  Rh3 Rh 0.85325 0.35325 0.50000 1.00000
  Rh4 Rh 0.35325 0.14675 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.35383 0.85383 0.00000 1.00000
  Pt2 Pt 0.85383 0.64617 0.00000 1.00000
  Pt3 Pt 0.64617 0.14617 0.00000 1.00000
  Pt4 Pt 0.14617 0.35383 0.00000 1.00000
Get direct link