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Pr2Si5PdRh2

Alexandria ALEX

Alex-ID: agm044065675 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Pr2Si5PdRh2
Alex-ID
agm044065675
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
352.08
ų
Cell a
8.2900
Å
Cell b
8.2900
Å
Cell c
8.2900
Å
α angle
137.80
°
β angle
105.92
°
γ angle
89.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Si5PdRh2
Pr
4.00 · 20.0%
Si
10.00 · 50.0%
Pd
2.00 · 10.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9239
eV/atom
Corrected total energy
-131.6171
eV
Raw total energy
-131.6171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
7.2795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Pr2Si5Rh3 Pr2Si5Pd3

Computed at

2025-01-03 12:32:58

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: agm044065675).

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 agm044065675
data_agm044065675
_cell_length_a     8.29001
_cell_length_b     8.29001
_cell_length_c     8.29001
_cell_angle_alpha  137.79975
_cell_angle_beta   105.91503
_cell_angle_gamma  89.13977
_cell_volume       352.07694
_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 0.39443 0.12951 0.26492 1.00000
  Pr2 Pr 0.86458 0.62951 0.23508 1.00000
  Pr3 Pr 0.60557 0.87049 0.73508 1.00000
  Pr4 Pr 0.13542 0.37049 0.76492 1.00000
  Si1 Si 0.73355 0.38732 0.34623 1.00000
  Si2 Si 0.04109 0.88732 0.15377 1.00000
  Si3 Si 0.26645 0.61268 0.65377 1.00000
  Si4 Si 0.95891 0.11268 0.84623 1.00000
  Si5 Si 0.50000 0.25000 0.75000 1.00000
  Si6 Si 0.50000 0.75000 0.25000 1.00000
  Si7 Si 0.22944 0.97944 0.75000 1.00000
  Si8 Si 0.77056 0.02056 0.25000 1.00000
  Si9 Si 0.77056 0.52056 0.75000 1.00000
  Si10 Si 0.22944 0.47944 0.25000 1.00000
  Pd1 Pd 0.00000 0.75000 0.75000 1.00000
  Pd2 Pd 0.00000 0.25000 0.25000 1.00000
  Rh1 Rh 0.47196 0.36344 0.10852 1.00000
  Rh2 Rh 0.25492 0.86344 0.39148 1.00000
  Rh3 Rh 0.52804 0.63656 0.89148 1.00000
  Rh4 Rh 0.74508 0.13656 0.60852 1.00000
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