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PrSiRu

Alexandria ALEX

Alex-ID: agm002242425 · Space group: P2_13 (#198)

Basic Information

Formula
PrSiRu
Alex-ID
agm002242425
Elements
3
Sites
12
Space group
P2_13 (#198)
Crystal system
cubic
Volume
258.68
ų
Cell a
6.3717
Å
Cell b
6.3717
Å
Cell c
6.3717
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSiRu
Pr
4.00 · 33.3%
Ru
4.00 · 33.3%
Si
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1912
eV/atom
Formation energy
-0.5717
eV/atom
Corrected total energy
-84.7912
eV
Raw total energy
-84.7912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.8213
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_14_spg198

Decomposition

PrSiRu

Computed at

2018-07-23 15:12:51

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: agm002242425).

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 agm002242425
data_agm002242425
_cell_length_a     6.37165
_cell_length_b     6.37165
_cell_length_c     6.37165
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.67614
_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 0.13689 0.86311 0.36311 1.00000
  Pr2 Pr 0.86311 0.36311 0.13689 1.00000
  Pr3 Pr 0.63689 0.63689 0.63689 1.00000
  Pr4 Pr 0.36311 0.13689 0.86311 1.00000
  Ru1 Ru 0.07072 0.42928 0.57072 1.00000
  Ru2 Ru 0.57072 0.07072 0.42928 1.00000
  Ru3 Ru 0.92928 0.92928 0.92928 1.00000
  Ru4 Ru 0.42928 0.57072 0.07072 1.00000
  Si1 Si 0.65940 0.84060 0.15940 1.00000
  Si2 Si 0.15940 0.65940 0.84060 1.00000
  Si3 Si 0.84060 0.15940 0.65940 1.00000
  Si4 Si 0.34060 0.34060 0.34060 1.00000
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