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TbPu3(ThSe3)2

Alexandria ALEX

Alex-ID: agm039628138 · Space group: C2/m (#12)

Basic Information

Formula
TbPu3(ThSe3)2
Alex-ID
agm039628138
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.64
ų
Cell a
9.2530
Å
Cell b
9.2530
Å
Cell c
8.3404
Å
α angle
78.04
°
β angle
101.96
°
γ angle
154.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPu3(ThSe3)2
Tb
1.00 · 8.3%
Pu
3.00 · 25.0%
Th
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-1.5874
eV/atom
Corrected total energy
-102.4652
eV
Raw total energy
-102.4652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
22.5631
Total magnetisation
-5.7628
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

PuTh2Se3 PuThSe2 Tb2Pu3Se5

Computed at

2025-02-03 04:19:51

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: agm039628138).

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 agm039628138
data_agm039628138
_cell_length_a     9.25301
_cell_length_b     9.25301
_cell_length_c     8.34044
_cell_angle_alpha  78.03611
_cell_angle_beta   101.96389
_cell_angle_gamma  154.20379
_cell_volume       303.64500
_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
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.83187 0.16813 0.66422 1.00000
  Pu3 Pu 0.16813 0.83187 0.33578 1.00000
  Th1 Th 0.83335 0.16665 0.16140 1.00000
  Th2 Th 0.16665 0.83335 0.83860 1.00000
  Se1 Se 0.33477 0.66523 0.42054 1.00000
  Se2 Se 0.66477 0.33523 0.09237 1.00000
  Se3 Se 0.66523 0.33477 0.57946 1.00000
  Se4 Se 0.99812 0.00188 0.74601 1.00000
  Se5 Se 0.00188 0.99812 0.25399 1.00000
  Se6 Se 0.33523 0.66477 0.90763 1.00000
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