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TbPu3(ThS3)2

Alexandria ALEX

Alex-ID: agm033509875 · Space group: C2/m (#12)

Basic Information

Formula
TbPu3(ThS3)2
Alex-ID
agm033509875
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.63
ų
Cell a
6.8811
Å
Cell b
6.8811
Å
Cell c
6.8984
Å
α angle
80.41
°
β angle
99.59
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPu3(ThS3)2
Tb
1.00 · 8.3%
Pu
3.00 · 25.0%
Th
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-2.1791
eV/atom
Corrected total energy
-113.3862
eV
Raw total energy
-109.4055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
18.8947
Total magnetisation
16.7247
μB

Additional Information

Prototype ID

AB2C3D6_505_spg12

Decomposition

PuTh2S3 PuThS2 Tb2Pu3S5

Computed at

2025-03-13 01:57:59

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: agm033509875).

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 agm033509875
data_agm033509875
_cell_length_a     6.88113
_cell_length_b     6.88113
_cell_length_c     6.89843
_cell_angle_alpha  80.40522
_cell_angle_beta   99.59478
_cell_angle_gamma  59.97970
_cell_volume       266.63373
_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
  Pu1 Pu 0.16809 0.16809 0.00000 1.00000
  Pu2 Pu 0.83191 0.83191 0.00000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.33356 0.33356 0.50000 1.00000
  Th2 Th 0.66644 0.66644 0.50000 1.00000
  S1 S 0.41291 0.91474 0.75633 1.00000
  S2 S 0.24143 0.75857 0.24193 1.00000
  S3 S 0.58709 0.08526 0.24367 1.00000
  S4 S 0.08526 0.58709 0.75633 1.00000
  S5 S 0.75857 0.24143 0.75807 1.00000
  S6 S 0.91474 0.41291 0.24367 1.00000
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