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Tb2PuS3

Alexandria ALEX

Alex-ID: agm034451452 · Space group: C2/m (#12)

Basic Information

Formula
Tb2PuS3
Alex-ID
agm034451452
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.60
ų
Cell a
8.8055
Å
Cell b
8.8055
Å
Cell c
7.8854
Å
α angle
76.82
°
β angle
76.82
°
γ angle
25.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PuS3
Tb
4.00 · 33.3%
Pu
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-2.2867
eV/atom
Corrected total energy
-99.3981
eV
Raw total energy
-95.4174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
15.8075
Total magnetisation
11.4261
μB

Additional Information

Prototype ID

AB2C3_367_spg8

Decomposition

Tb2PuS3

Computed at

2024-08-25 00:11:14.299181

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: agm034451452).

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 agm034451452
data_agm034451452
_cell_length_a     8.80552
_cell_length_b     8.80552
_cell_length_c     7.88541
_cell_angle_alpha  76.81731
_cell_angle_beta   76.81731
_cell_angle_gamma  25.78675
_cell_volume       258.59671
_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
  Tb2 Tb 0.83302 0.83302 0.83309 1.00000
  Tb3 Tb 0.16698 0.16698 0.16691 1.00000
  Tb4 Tb 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.83394 0.83394 0.33349 1.00000
  Pu2 Pu 0.16606 0.16606 0.66651 1.00000
  S1 S 0.33356 0.33356 0.08164 1.00000
  S2 S 0.66655 0.66655 0.41612 1.00000
  S3 S 0.66644 0.66644 0.91836 1.00000
  S4 S 0.99891 0.99891 0.75055 1.00000
  S5 S 0.00109 0.00109 0.24945 1.00000
  S6 S 0.33345 0.33345 0.58388 1.00000
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