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YPu2S3

Alexandria ALEX

Alex-ID: agm019495017 · Space group: C2/m (#12)

Basic Information

Formula
YPu2S3
Alex-ID
agm019495017
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.81
ų
Cell a
6.8035
Å
Cell b
6.8035
Å
Cell c
6.8661
Å
α angle
80.48
°
β angle
80.48
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPu2S3
Y
2.00 · 16.7%
Pu
4.00 · 33.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-2.1844
eV/atom
Corrected total energy
-121.2312
eV
Raw total energy
-117.2505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
32.9001
Total magnetisation
11.1872
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

YPu7S8 Y3Pu5S8

Computed at

2024-11-01 08:32:36.025831

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: agm019495017).

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 agm019495017
data_agm019495017
_cell_length_a     6.80348
_cell_length_b     6.80348
_cell_length_c     6.86608
_cell_angle_alpha  80.48496
_cell_angle_beta   80.48496
_cell_angle_gamma  119.98302
_cell_volume       259.80904
_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 0.33312 0.66688 0.50000 1.00000
  Y2 Y 0.66688 0.33312 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.16665 0.83335 0.00000 1.00000
  Pu4 Pu 0.83335 0.16665 0.00000 1.00000
  S1 S 0.25220 0.25220 0.74852 1.00000
  S2 S 0.74780 0.74780 0.25148 1.00000
  S3 S 0.91692 0.58202 0.74889 1.00000
  S4 S 0.58202 0.91692 0.74889 1.00000
  S5 S 0.41798 0.08309 0.25111 1.00000
  S6 S 0.08309 0.41798 0.25111 1.00000
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