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Pr2Y3Ru2

Alexandria ALEX

Alex-ID: agm003309652 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Y3Ru2
Alex-ID
agm003309652
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.27
ų
Cell a
3.8815
Å
Cell b
6.4371
Å
Cell c
8.9576
Å
α angle
114.43
°
β angle
90.00
°
γ angle
107.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Y3Ru2
Pr
2.00 · 28.6%
Y
3.00 · 42.9%
Ru
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.2572
eV/atom
Corrected total energy
-49.3088
eV
Raw total energy
-49.3088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_194_spg12

Decomposition

Y5Ru2 Pr5Ru2

Computed at

2022-02-04 01:08:45.206112

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: agm003309652).

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 agm003309652
data_agm003309652
_cell_length_a     3.88150
_cell_length_b     6.43712
_cell_length_c     8.95761
_cell_angle_alpha  114.43256
_cell_angle_beta   90.00000
_cell_angle_gamma  107.54734
_cell_volume       192.27281
_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 0.83481 0.66962 0.19845 1.00000
  Pr2 Pr 0.16519 0.33038 0.80155 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.62219 0.24437 0.42449 1.00000
  Y3 Y 0.37781 0.75563 0.57551 1.00000
  Ru1 Ru 0.82232 0.64463 0.76697 1.00000
  Ru2 Ru 0.17768 0.35537 0.23303 1.00000
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