Navigation

HEAS Data Platform · Materials Science Database

YPuRu

Alexandria ALEX

Alex-ID: agm005651775 · Space group: C2/m (#12)

Basic Information

Formula
YPuRu
Alex-ID
agm005651775
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.99
ų
Cell a
4.0417
Å
Cell b
6.2821
Å
Cell c
11.8482
Å
α angle
96.18
°
β angle
90.00
°
γ angle
108.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPuRu
Y
4.00 · 33.3%
Pu
4.00 · 33.3%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1381
eV/atom
Formation energy
-0.1879
eV/atom
Corrected total energy
-122.5378
eV
Raw total energy
-122.5378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
27.8212
Total magnetisation
20.4257
μB

Additional Information

Prototype ID

ABC_7753_spg12

Decomposition

Y2PuRu2 Pu

Computed at

2023-06-18 16:44:55.314240

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: agm005651775).

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 agm005651775
data_agm005651775
_cell_length_a     4.04168
_cell_length_b     6.28205
_cell_length_c     11.84820
_cell_angle_alpha  96.17881
_cell_angle_beta   90.00000
_cell_angle_gamma  108.76483
_cell_volume       282.99001
_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 0.91812 0.83625 0.34649 1.00000
  Y2 Y 0.59134 0.18268 0.17849 1.00000
  Y3 Y 0.40866 0.81732 0.82151 1.00000
  Y4 Y 0.08188 0.16375 0.65351 1.00000
  Pu1 Pu 0.79124 0.58249 0.61155 1.00000
  Pu2 Pu 0.13687 0.27374 0.94826 1.00000
  Pu3 Pu 0.20876 0.41751 0.38845 1.00000
  Pu4 Pu 0.86313 0.72626 0.05174 1.00000
  Ru1 Ru 0.59315 0.18631 0.44293 1.00000
  Ru2 Ru 0.28279 0.56558 0.16753 1.00000
  Ru3 Ru 0.40685 0.81369 0.55707 1.00000
  Ru4 Ru 0.71721 0.43442 0.83247 1.00000
Get direct link