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PrGa4PtRh2

Alexandria ALEX

Alex-ID: agm004790366 · Space group: R-3m (#166)

Basic Information

Formula
PrGa4PtRh2
Alex-ID
agm004790366
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
141.57
ų
Cell a
4.2826
Å
Cell b
4.2826
Å
Cell c
9.2497
Å
α angle
76.61
°
β angle
76.61
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrGa4PtRh2
Pr
1.00 · 12.5%
Ga
4.00 · 50.0%
Pt
1.00 · 12.5%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1333
eV/atom
Formation energy
-0.6627
eV/atom
Corrected total energy
-42.9937
eV
Raw total energy
-42.9937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Pr2Ga5Pt3 Pr2Ga5Rh3 GaRh

Computed at

2022-07-14 08:52:30.544317

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: agm004790366).

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 agm004790366
data_agm004790366
_cell_length_a     4.28256
_cell_length_b     4.28256
_cell_length_c     9.24966
_cell_angle_alpha  76.61469
_cell_angle_beta   76.61469
_cell_angle_gamma  60.00000
_cell_volume       141.56797
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.40089 0.40089 0.79734 1.00000
  Ga2 Ga 0.87111 0.87111 0.38666 1.00000
  Ga3 Ga 0.12889 0.12889 0.61334 1.00000
  Ga4 Ga 0.59911 0.59911 0.20266 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.77001 0.77001 0.68998 1.00000
  Rh2 Rh 0.22999 0.22999 0.31002 1.00000
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