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PrRu2

Alexandria ALEX

Alex-ID: agm003202040 · Space group: Fd-3m (#227)

Basic Information

Formula
PrRu2
Alex-ID
agm003202040
Elements
2
Sites
6
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
114.28
ų
Cell a
5.4471
Å
Cell b
5.4471
Å
Cell c
5.4471
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrRu2
Pr
2.00 · 33.3%
Ru
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.0938
eV/atom
Corrected total energy
-47.2341
eV
Raw total energy
-47.2341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9743
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2_1_spg227

Decomposition

PrRu2

Computed at

2021-12-05 14:06:09.834039

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: agm003202040).

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 agm003202040
data_agm003202040
_cell_length_a     5.44706
_cell_length_b     5.44706
_cell_length_c     5.44706
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       114.28028
_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 0.75000 0.75000 0.75000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.12500 0.12500 0.62500 1.00000
  Ru2 Ru 0.12500 0.62500 0.12500 1.00000
  Ru3 Ru 0.12500 0.12500 0.12500 1.00000
  Ru4 Ru 0.62500 0.12500 0.12500 1.00000
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