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Pr2GaGeRh6

Alexandria ALEX

Alex-ID: agm004921909 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Pr2GaGeRh6
Alex-ID
agm004921909
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
196.48
ų
Cell a
6.5244
Å
Cell b
6.5255
Å
Cell c
6.5502
Å
α angle
59.88
°
β angle
59.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2GaGeRh6
Pr
2.00 · 20.0%
Ga
1.00 · 10.0%
Ge
1.00 · 10.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3629
eV/atom
Formation energy
-0.3246
eV/atom
Corrected total energy
-64.5691
eV
Raw total energy
-64.5691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8208
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

PrGa2Rh3 PrRh3 Pr6Ge19Rh30 PrRh2

Computed at

2022-07-23 08:37:37.492914

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: agm004921909).

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 agm004921909
data_agm004921909
_cell_length_a     6.52440
_cell_length_b     6.52545
_cell_length_c     6.55017
_cell_angle_alpha  59.87898
_cell_angle_beta   59.88656
_cell_angle_gamma  90.00477
_cell_volume       196.48254
_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 0.74989 0.25005 0.50005 1.00000
  Pr2 Pr 0.25011 0.74995 0.49994 1.00000
  Ga1 Ga 1.00000 1.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.25117 0.25117 0.49757 1.00000
  Rh2 Rh 0.74906 0.74871 0.99982 1.00000
  Rh3 Rh 0.25116 0.74874 0.00001 1.00000
  Rh4 Rh 0.74884 0.25126 1.00000 1.00000
  Rh5 Rh 0.25094 0.25129 0.00019 1.00000
  Rh6 Rh 0.74883 0.74883 0.50243 1.00000
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