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Y2Pu2Sc5

Alexandria ALEX

Alex-ID: agm008782832 · Space group: C2/m (#12)

Basic Information

Formula
Y2Pu2Sc5
Alex-ID
agm008782832
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.45
ų
Cell a
6.5160
Å
Cell b
6.5160
Å
Cell c
11.2432
Å
α angle
73.85
°
β angle
73.85
°
γ angle
31.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Pu2Sc5
Y
2.00 · 22.2%
Pu
2.00 · 22.2%
Sc
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1005
eV/atom
Formation energy
0.1005
eV/atom
Corrected total energy
-72.3430
eV
Raw total energy
-72.3430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
19.1108
Total magnetisation
13.2261
μB

Additional Information

Prototype ID

A2B2C5_119_spg12

Decomposition

Y Pu Sc

Computed at

2024-07-13 13:18:03.995762

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: agm008782832).

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 agm008782832
data_agm008782832
_cell_length_a     6.51605
_cell_length_b     6.51605
_cell_length_c     11.24323
_cell_angle_alpha  73.85448
_cell_angle_beta   73.85448
_cell_angle_gamma  31.44896
_cell_volume       238.44553
_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 0.67679 0.67679 0.76796 1.00000
  Y2 Y 0.32321 0.32321 0.23204 1.00000
  Pu1 Pu 0.02987 0.02987 0.31286 1.00000
  Pu2 Pu 0.97013 0.97013 0.68714 1.00000
  Sc1 Sc 0.64935 0.64935 0.47514 1.00000
  Sc2 Sc 0.35065 0.35065 0.52486 1.00000
  Sc3 Sc 0.66556 0.66556 0.09154 1.00000
  Sc4 Sc 0.33444 0.33444 0.90846 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
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