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YPu2S3

Alexandria ALEX

Alex-ID: agm017209357 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
YPu2S3
Alex-ID
agm017209357
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
518.40
ų
Cell a
5.5636
Å
Cell b
7.8691
Å
Cell c
11.8410
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPu2S3
Y
4.00 · 16.7%
Pu
8.00 · 33.3%
S
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-2.1833
eV/atom
Corrected total energy
-242.4352
eV
Raw total energy
-234.4737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
65.4703
Total magnetisation
-0.3484
μB

Additional Information

Prototype ID

AB2C3_768_spg14

Decomposition

YPu7S8 Y3Pu5S8

Computed at

2024-11-09 02:49:24.635701

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: agm017209357).

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 agm017209357
data_agm017209357
_cell_length_a     5.56355
_cell_length_b     7.86910
_cell_length_c     11.84101
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       518.40102
_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 0.75000 0.37334 0.08272 1.00000
  Y2 Y 0.75000 0.87334 0.41728 1.00000
  Y3 Y 0.25000 0.12666 0.58272 1.00000
  Y4 Y 0.25000 0.62666 0.91728 1.00000
  Pu1 Pu 0.75000 0.37461 0.75012 1.00000
  Pu2 Pu 0.75000 0.87461 0.74988 1.00000
  Pu3 Pu 0.75000 0.37529 0.41668 1.00000
  Pu4 Pu 0.75000 0.87529 0.08332 1.00000
  Pu5 Pu 0.25000 0.12471 0.91668 1.00000
  Pu6 Pu 0.25000 0.62471 0.58332 1.00000
  Pu7 Pu 0.25000 0.12539 0.25012 1.00000
  Pu8 Pu 0.25000 0.62539 0.24988 1.00000
  S1 S 0.75000 0.12263 0.58307 1.00000
  S2 S 0.75000 0.62263 0.91693 1.00000
  S3 S 0.75000 0.12512 0.91769 1.00000
  S4 S 0.75000 0.62512 0.58231 1.00000
  S5 S 0.75000 0.12421 0.25067 1.00000
  S6 S 0.75000 0.62421 0.24933 1.00000
  S7 S 0.25000 0.37579 0.75067 1.00000
  S8 S 0.25000 0.87579 0.74933 1.00000
  S9 S 0.25000 0.37488 0.41769 1.00000
  S10 S 0.25000 0.87488 0.08231 1.00000
  S11 S 0.25000 0.37737 0.08307 1.00000
  S12 S 0.25000 0.87737 0.41693 1.00000
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