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Tb2Ho(PuS2)3

Alexandria ALEX

Alex-ID: agm033756474 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Ho(PuS2)3
Alex-ID
agm033756474
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.34
ų
Cell a
8.7976
Å
Cell b
8.7976
Å
Cell c
7.8676
Å
α angle
76.97
°
β angle
76.97
°
γ angle
25.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho(PuS2)3
Tb
2.00 · 16.7%
Ho
1.00 · 8.3%
Pu
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-2.2407
eV/atom
Corrected total energy
-108.4925
eV
Raw total energy
-104.5118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
23.8078
Total magnetisation
17.0986
μB

Additional Information

Prototype ID

AB2C3D6_562_spg12

Decomposition

TbHoPuS3 Tb2Pu3S5 Ho3Pu2S5

Computed at

2024-10-26 06:39:13.477346

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: agm033756474).

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 agm033756474
data_agm033756474
_cell_length_a     8.79757
_cell_length_b     8.79757
_cell_length_c     7.86758
_cell_angle_alpha  76.96951
_cell_angle_beta   76.96951
_cell_angle_gamma  25.85415
_cell_volume       258.33944
_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 0.83233 0.83233 0.33485 1.00000
  Tb2 Tb 0.16767 0.16767 0.66515 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.16629 0.16629 0.16711 1.00000
  Pu3 Pu 0.83371 0.83371 0.83289 1.00000
  S1 S 0.33462 0.33462 0.58093 1.00000
  S2 S 0.66683 0.66683 0.91707 1.00000
  S3 S 0.66538 0.66538 0.41907 1.00000
  S4 S 0.00097 0.00097 0.74621 1.00000
  S5 S 0.99903 0.99903 0.25379 1.00000
  S6 S 0.33317 0.33317 0.08293 1.00000
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