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YTm4Pu3S8

Alexandria ALEX

Alex-ID: agm060412147 · Space group: R-3m (#166)

Basic Information

Formula
YTm4Pu3S8
Alex-ID
agm060412147
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
333.91
ų
Cell a
7.8132
Å
Cell b
7.8132
Å
Cell c
7.8132
Å
α angle
59.56
°
β angle
59.56
°
γ angle
59.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTm4Pu3S8
Y
1.00 · 6.3%
Tm
4.00 · 25.0%
Pu
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-2.2432
eV/atom
Corrected total energy
-136.2561
eV
Raw total energy
-130.9484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7395
Total magnetisation
17.3464
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

YTmPuS3 Tm3Pu2S5

Computed at

2024-11-13 20:06:00.385634

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: agm060412147).

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 agm060412147
data_agm060412147
_cell_length_a     7.81325
_cell_length_b     7.81325
_cell_length_c     7.81325
_cell_angle_alpha  59.56174
_cell_angle_beta   59.56174
_cell_angle_gamma  59.56174
_cell_volume       333.91149
_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
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.00000 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Pu3 Pu 0.50000 0.00000 0.50000 1.00000
  S1 S 0.75421 0.25229 0.25229 1.00000
  S2 S 0.25229 0.25229 0.75421 1.00000
  S3 S 0.24702 0.24702 0.24702 1.00000
  S4 S 0.25229 0.75421 0.25229 1.00000
  S5 S 0.74771 0.24579 0.74771 1.00000
  S6 S 0.75298 0.75298 0.75298 1.00000
  S7 S 0.74771 0.74771 0.24579 1.00000
  S8 S 0.24579 0.74771 0.74771 1.00000
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