Navigation

HEAS Data Platform · Materials Science Database

Y3(PaRu2)2

Alexandria ALEX

Alex-ID: agm018701680 · Space group: C2/m (#12)

Basic Information

Formula
Y3(PaRu2)2
Alex-ID
agm018701680
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.56
ų
Cell a
5.8424
Å
Cell b
5.8424
Å
Cell c
8.9522
Å
α angle
80.53
°
β angle
99.47
°
γ angle
137.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(PaRu2)2
Y
3.00 · 33.3%
Pa
2.00 · 22.2%
Ru
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
-0.5051
eV/atom
Corrected total energy
-80.0359
eV
Raw total energy
-80.0359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_684_spg12

Decomposition

Y2PaRu3 Y2PaRu2 PaRu

Computed at

2024-12-12 09:59:47

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: agm018701680).

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 agm018701680
data_agm018701680
_cell_length_a     5.84237
_cell_length_b     5.84237
_cell_length_c     8.95222
_cell_angle_alpha  80.52897
_cell_angle_beta   99.47103
_cell_angle_gamma  137.14531
_cell_volume       204.55748
_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
  Y1 Y 0.62406 0.37594 0.38734 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Y3 Y 0.37594 0.62406 0.61266 1.00000
  Pa1 Pa 0.67671 0.32329 0.78083 1.00000
  Pa2 Pa 0.32329 0.67671 0.21917 1.00000
  Ru1 Ru 0.28358 0.71642 0.90537 1.00000
  Ru2 Ru 0.90955 0.09045 0.36485 1.00000
  Ru3 Ru 0.09045 0.90955 0.63515 1.00000
  Ru4 Ru 0.71642 0.28358 0.09463 1.00000
Get direct link