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Pr2Ga3Ni12Rh

Alexandria ALEX

Alex-ID: agm004501698 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pr2Ga3Ni12Rh
Alex-ID
agm004501698
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
277.43
ų
Cell a
9.4136
Å
Cell b
9.4136
Å
Cell c
9.4136
Å
α angle
37.51
°
β angle
37.51
°
γ angle
37.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ga3Ni12Rh
Pr
2.00 · 11.1%
Ga
3.00 · 16.7%
Ni
12.00 · 66.7%
Rh
1.00 · 5.6%

Energy & Stability

Energy above hull
0.3957
eV/atom
Formation energy
0.0234
eV/atom
Corrected total energy
-94.9928
eV
Raw total energy
-94.9928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
20.3441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_96_spg166

Decomposition

GaNi3 PrGa2Rh3 PrGaNi4 PrNi5

Computed at

2022-06-20 14:52:25.863624

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: agm004501698).

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 agm004501698
data_agm004501698
_cell_length_a     9.41360
_cell_length_b     9.41360
_cell_length_c     9.41360
_cell_angle_alpha  37.51396
_cell_angle_beta   37.51396
_cell_angle_gamma  37.51396
_cell_volume       277.43177
_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 0.65169 0.65169 0.65169 1.00000
  Pr2 Pr 0.34831 0.34831 0.34831 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.41749 0.41749 0.80954 1.00000
  Ni2 Ni 0.93339 0.93339 0.35331 1.00000
  Ni3 Ni 0.35331 0.93339 0.93339 1.00000
  Ni4 Ni 0.80954 0.41749 0.41749 1.00000
  Ni5 Ni 0.93339 0.35331 0.93339 1.00000
  Ni6 Ni 0.41749 0.80954 0.41749 1.00000
  Ni7 Ni 0.58251 0.58251 0.19046 1.00000
  Ni8 Ni 0.06661 0.06661 0.64669 1.00000
  Ni9 Ni 0.64669 0.06661 0.06661 1.00000
  Ni10 Ni 0.19046 0.58251 0.58251 1.00000
  Ni11 Ni 0.06661 0.64669 0.06661 1.00000
  Ni12 Ni 0.58251 0.19046 0.58251 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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