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Pr(Ga2Rh)4

Alexandria ALEX

Alex-ID: agm003671027 · Space group: R-3m (#166)

Basic Information

Formula
Pr(Ga2Rh)4
Alex-ID
agm003671027
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
263.02
ų
Cell a
9.1137
Å
Cell b
9.1137
Å
Cell c
9.1137
Å
α angle
38.45
°
β angle
38.45
°
γ angle
38.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Ga2Rh)4
Pr
1.00 · 7.7%
Ga
8.00 · 61.5%
Rh
4.00 · 30.8%

Energy & Stability

Energy above hull
0.4558
eV/atom
Formation energy
-0.2180
eV/atom
Corrected total energy
-61.2587
eV
Raw total energy
-61.2587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_113_spg166

Decomposition

Ga17Rh10 Pr2(Ga3Rh)3 GaRh

Computed at

2022-04-20 22:02:22.091181

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: agm003671027).

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 agm003671027
data_agm003671027
_cell_length_a     9.11372
_cell_length_b     9.11372
_cell_length_c     9.11372
_cell_angle_alpha  38.45439
_cell_angle_beta   38.45439
_cell_angle_gamma  38.45439
_cell_volume       263.01828
_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 0.73773 0.26983 0.26983 1.00000
  Ga2 Ga 0.26983 0.26983 0.73773 1.00000
  Ga3 Ga 0.26983 0.73773 0.26983 1.00000
  Ga4 Ga 0.26145 0.26145 0.26145 1.00000
  Ga5 Ga 0.73855 0.73855 0.73855 1.00000
  Ga6 Ga 0.73017 0.73017 0.26227 1.00000
  Ga7 Ga 0.73017 0.26227 0.73017 1.00000
  Ga8 Ga 0.26227 0.73017 0.73017 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
  Rh3 Rh 0.00000 0.50000 0.50000 1.00000
  Rh4 Rh 0.50000 0.00000 0.50000 1.00000
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