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Pr2Si3Ni12Rh

Alexandria ALEX

Alex-ID: agm004496239 · Space group: R-3m (#166)

Basic Information

Formula
Pr2Si3Ni12Rh
Alex-ID
agm004496239
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
251.78
ų
Cell a
6.3341
Å
Cell b
6.3341
Å
Cell c
6.3341
Å
α angle
85.39
°
β angle
85.39
°
γ angle
85.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Si3Ni12Rh
Pr
2.00 · 11.1%
Si
3.00 · 16.7%
Ni
12.00 · 66.7%
Rh
1.00 · 5.6%

Energy & Stability

Energy above hull
0.5141
eV/atom
Formation energy
0.0065
eV/atom
Corrected total energy
-102.4783
eV
Raw total energy
-102.4783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_106_spg166

Decomposition

PrSi2Ni9 PrNi5 PrSiNi4 PrSiRh2

Computed at

2022-06-21 01:38:29.219011

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: agm004496239).

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 agm004496239
data_agm004496239
_cell_length_a     6.33406
_cell_length_b     6.33406
_cell_length_c     6.33406
_cell_angle_alpha  85.38537
_cell_angle_beta   85.38537
_cell_angle_gamma  85.38537
_cell_volume       251.77829
_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 0.66373 0.66373 0.66373 1.00000
  Pr2 Pr 0.33627 0.33627 0.33627 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.00000 1.00000
  Si3 Si 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.38545 0.38545 0.90051 1.00000
  Ni2 Ni 0.81066 0.81066 0.29810 1.00000
  Ni3 Ni 0.29810 0.81066 0.81066 1.00000
  Ni4 Ni 0.90051 0.38545 0.38545 1.00000
  Ni5 Ni 0.81066 0.29810 0.81066 1.00000
  Ni6 Ni 0.38545 0.90051 0.38545 1.00000
  Ni7 Ni 0.61455 0.61455 0.09949 1.00000
  Ni8 Ni 0.18934 0.18934 0.70190 1.00000
  Ni9 Ni 0.70190 0.18934 0.18934 1.00000
  Ni10 Ni 0.09949 0.61455 0.61455 1.00000
  Ni11 Ni 0.18934 0.70190 0.18934 1.00000
  Ni12 Ni 0.61455 0.09949 0.61455 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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