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GaPt2Rh

Alexandria ALEX

Alex-ID: agm005677570 · Space group: Fmmm (#69)

Basic Information

Formula
GaPt2Rh
Alex-ID
agm005677570
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
120.14
ų
Cell a
5.4058
Å
Cell b
5.4058
Å
Cell c
5.6534
Å
α angle
119.49
°
β angle
119.49
°
γ angle
88.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaPt2Rh
Ga
2.00 · 25.0%
Pt
4.00 · 50.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.3983
eV/atom
Corrected total energy
-48.3001
eV
Raw total energy
-48.3001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
7.2737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7825_spg69

Decomposition

Ga2PtRh3 GaRh7 GaPt3

Computed at

2023-07-12 02:12:03.191126

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: agm005677570).

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 agm005677570
data_agm005677570
_cell_length_a     5.40584
_cell_length_b     5.40584
_cell_length_c     5.65342
_cell_angle_alpha  119.49296
_cell_angle_beta   119.49296
_cell_angle_gamma  88.29643
_cell_volume       120.13621
_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 0.74870 0.74870 0.49740 1.00000
  Ga2 Ga 0.25130 0.25130 0.50260 1.00000
  Pt1 Pt 0.30368 0.30368 0.00000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
  Pt3 Pt 0.69632 0.69632 1.00000 1.00000
  Pt4 Pt 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.80894 0.19106 0.00000 1.00000
  Rh2 Rh 0.19106 0.80894 1.00000 1.00000
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