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PrSi3Ru5

Alexandria ALEX

Alex-ID: agm005945596 · Space group: Cmcm (#63)

Basic Information

Formula
PrSi3Ru5
Alex-ID
agm005945596
Elements
3
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
297.96
ų
Cell a
4.0521
Å
Cell b
6.7065
Å
Cell c
11.5017
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSi3Ru5
Pr
2.00 · 11.1%
Si
6.00 · 33.3%
Ru
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1653
eV/atom
Formation energy
-0.4653
eV/atom
Corrected total energy
-143.2404
eV
Raw total energy
-143.2404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8587
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

AB3C5_366_spg63

Decomposition

SiRu Pr(SiRu)2 Ru

Computed at

2023-08-01 09:08:38.019602

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: agm005945596).

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 agm005945596
data_agm005945596
_cell_length_a     4.05209
_cell_length_b     6.70648
_cell_length_c     11.50170
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.58397
_cell_volume       297.95755
_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 0.81975 0.63949 0.75000 1.00000
  Pr2 Pr 0.18025 0.36051 0.25000 1.00000
  Si1 Si 0.37440 0.74881 0.95633 1.00000
  Si2 Si 0.88570 0.77140 0.25000 1.00000
  Si3 Si 0.37440 0.74881 0.54367 1.00000
  Si4 Si 0.62560 0.25119 0.45633 1.00000
  Si5 Si 0.11430 0.22860 0.75000 1.00000
  Si6 Si 0.62560 0.25119 0.04367 1.00000
  Ru1 Ru 0.80638 0.61276 0.43679 1.00000
  Ru2 Ru 0.19362 0.38724 0.93679 1.00000
  Ru3 Ru 0.00000 0.00000 0.50000 1.00000
  Ru4 Ru 0.00000 0.00000 0.00000 1.00000
  Ru5 Ru 0.45721 0.91443 0.14368 1.00000
  Ru6 Ru 0.54279 0.08557 0.85632 1.00000
  Ru7 Ru 0.54279 0.08557 0.64368 1.00000
  Ru8 Ru 0.80638 0.61276 0.06321 1.00000
  Ru9 Ru 0.19362 0.38724 0.56321 1.00000
  Ru10 Ru 0.45721 0.91443 0.35632 1.00000
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