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Y3Tm(PuS2)4

Alexandria ALEX

Alex-ID: agm045902672 · Space group: R-3m (#166)

Basic Information

Formula
Y3Tm(PuS2)4
Alex-ID
agm045902672
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
342.86
ų
Cell a
7.8459
Å
Cell b
7.8459
Å
Cell c
7.8459
Å
α angle
60.17
°
β angle
60.17
°
γ angle
60.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Tm(PuS2)4
Y
3.00 · 18.8%
Tm
1.00 · 6.3%
Pu
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-2.2289
eV/atom
Corrected total energy
-149.8706
eV
Raw total energy
-144.5629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
31.1429
Total magnetisation
11.3223
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

YPuS2 TmPuS2

Computed at

2024-11-03 04:23:20.440634

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: agm045902672).

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 agm045902672
data_agm045902672
_cell_length_a     7.84588
_cell_length_b     7.84588
_cell_length_c     7.84588
_cell_angle_alpha  60.17387
_cell_angle_beta   60.17387
_cell_angle_gamma  60.17387
_cell_volume       342.85996
_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 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.50000 0.00000 0.00000 1.00000
  Pu4 Pu 0.00000 0.50000 0.00000 1.00000
  S1 S 0.24661 0.75136 0.24661 1.00000
  S2 S 0.75136 0.24661 0.24661 1.00000
  S3 S 0.25052 0.25052 0.25052 1.00000
  S4 S 0.24661 0.24661 0.75136 1.00000
  S5 S 0.75339 0.75339 0.24864 1.00000
  S6 S 0.74948 0.74948 0.74948 1.00000
  S7 S 0.24864 0.75339 0.75339 1.00000
  S8 S 0.75339 0.24864 0.75339 1.00000
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