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YPu4S5

Alexandria ALEX

Alex-ID: agm058552900 · Space group: C2/m (#12)

Basic Information

Formula
YPu4S5
Alex-ID
agm058552900
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.07
ų
Cell a
6.8380
Å
Cell b
6.8380
Å
Cell c
9.6771
Å
α angle
61.89
°
β angle
61.89
°
γ angle
33.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPu4S5
Y
1.00 · 10.0%
Pu
4.00 · 40.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-2.1522
eV/atom
Corrected total energy
-105.9502
eV
Raw total energy
-102.6329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
33.3094
Total magnetisation
22.4976
μB

Additional Information

Prototype ID

AB4C5_122_spg8

Decomposition

YPu7S8 Y3Pu5S8

Computed at

2024-11-09 02:57:26.145728

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: agm058552900).

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 agm058552900
data_agm058552900
_cell_length_a     6.83801
_cell_length_b     6.83801
_cell_length_c     9.67707
_cell_angle_alpha  61.88728
_cell_angle_beta   61.88728
_cell_angle_gamma  33.61929
_cell_volume       218.07425
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.60002 0.60002 0.60094 1.00000
  Pu2 Pu 0.20026 0.20026 0.19849 1.00000
  Pu3 Pu 0.79974 0.79974 0.80151 1.00000
  Pu4 Pu 0.39998 0.39998 0.39906 1.00000
  S1 S 0.20043 0.20043 0.70053 1.00000
  S2 S 0.79957 0.79957 0.29947 1.00000
  S3 S 0.40056 0.40056 0.90020 1.00000
  S4 S 0.00000 0.00000 0.50000 1.00000
  S5 S 0.59944 0.59944 0.09980 1.00000
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