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TbDy3(PuS2)4

Alexandria ALEX

Alex-ID: agm047722161 · Space group: R-3m (#166)

Basic Information

Formula
TbDy3(PuS2)4
Alex-ID
agm047722161
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
344.32
ų
Cell a
7.8964
Å
Cell b
7.8964
Å
Cell c
7.8964
Å
α angle
59.51
°
β angle
59.51
°
γ angle
59.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy3(PuS2)4
Tb
1.00 · 6.3%
Dy
3.00 · 18.8%
Pu
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-2.2407
eV/atom
Corrected total energy
-144.6425
eV
Raw total energy
-139.3348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.4325
Total magnetisation
22.9638
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

DyPuS2 Tb2Pu3S5 Dy2PuS3

Computed at

2024-11-13 20:11:48.754746

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: agm047722161).

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 agm047722161
data_agm047722161
_cell_length_a     7.89644
_cell_length_b     7.89644
_cell_length_c     7.89644
_cell_angle_alpha  59.51485
_cell_angle_beta   59.51485
_cell_angle_gamma  59.51485
_cell_volume       344.31900
_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
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Pu3 Pu 0.50000 0.00000 0.50000 1.00000
  Pu4 Pu 0.50000 0.50000 0.00000 1.00000
  S1 S 0.74938 0.74938 0.24801 1.00000
  S2 S 0.74938 0.24801 0.74938 1.00000
  S3 S 0.75133 0.75133 0.75133 1.00000
  S4 S 0.24801 0.74938 0.74938 1.00000
  S5 S 0.75199 0.25062 0.25062 1.00000
  S6 S 0.24867 0.24867 0.24867 1.00000
  S7 S 0.25062 0.75199 0.25062 1.00000
  S8 S 0.25062 0.25062 0.75199 1.00000
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