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Ga2PtRh

Alexandria ALEX

Alex-ID: agm005641255 · Space group: C2/m (#12)

Basic Information

Formula
Ga2PtRh
Alex-ID
agm005641255
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
117.38
ų
Cell a
4.5729
Å
Cell b
5.3524
Å
Cell c
5.3508
Å
α angle
65.61
°
β angle
81.41
°
γ angle
81.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2PtRh
Ga
4.00 · 50.0%
Pt
2.00 · 25.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
-0.5834
eV/atom
Corrected total energy
-43.6638
eV
Raw total energy
-43.6638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
2.4289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3900_spg2

Decomposition

GaPt GaRh

Computed at

2023-07-14 15:48:05.337920

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: agm005641255).

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 agm005641255
data_agm005641255
_cell_length_a     4.57285
_cell_length_b     5.35244
_cell_length_c     5.35082
_cell_angle_alpha  65.60869
_cell_angle_beta   81.41136
_cell_angle_gamma  81.43718
_cell_volume       117.38496
_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 0.24335 0.62590 0.13382 1.00000
  Ga2 Ga 0.75689 0.86670 0.37347 1.00000
  Ga3 Ga 0.75665 0.37410 0.86618 1.00000
  Ga4 Ga 0.24311 0.13330 0.62653 1.00000
  Pt1 Pt 0.73520 0.86913 0.86873 1.00000
  Pt2 Pt 0.26480 0.13087 0.13127 1.00000
  Rh1 Rh 0.74811 0.37063 0.37025 1.00000
  Rh2 Rh 0.25189 0.62937 0.62975 1.00000
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