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Tb3Pu3ScS8

Alexandria ALEX

Alex-ID: agm044751914 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb3Pu3ScS8
Alex-ID
agm044751914
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
340.80
ų
Cell a
7.8333
Å
Cell b
7.8333
Å
Cell c
7.8333
Å
α angle
60.12
°
β angle
60.12
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pu3ScS8
Tb
3.00 · 20.0%
Pu
3.00 · 20.0%
Sc
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-2.2825
eV/atom
Corrected total energy
-130.4819
eV
Raw total energy
-125.1742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.8358
Total magnetisation
17.0295
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Sc5S6 Tb2S3 Tb2Pu3S5 PuS

Computed at

2025-02-28 21:07:42

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: agm044751914).

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 agm044751914
data_agm044751914
_cell_length_a     7.83330
_cell_length_b     7.83330
_cell_length_c     7.83330
_cell_angle_alpha  60.12052
_cell_angle_beta   60.12052
_cell_angle_gamma  60.12052
_cell_volume       340.80352
_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 0.00000 0.00000 0.50000 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Tb3 Tb 0.00000 0.50000 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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  S1 S 0.24977 0.24977 0.24977 1.00000
  S2 S 0.75023 0.75023 0.75023 1.00000
  S3 S 0.75995 0.75995 0.23803 1.00000
  S4 S 0.24005 0.24005 0.76197 1.00000
  S5 S 0.23803 0.75995 0.75995 1.00000
  S6 S 0.76197 0.24005 0.24005 1.00000
  S7 S 0.75995 0.23803 0.75995 1.00000
  S8 S 0.24005 0.76197 0.24005 1.00000
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