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TbPr3(PuSe3)2

Alexandria ALEX

Alex-ID: agm033266964 · Space group: C2/m (#12)

Basic Information

Formula
TbPr3(PuSe3)2
Alex-ID
agm033266964
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.42
ų
Cell a
9.3982
Å
Cell b
9.3982
Å
Cell c
8.4208
Å
α angle
76.60
°
β angle
103.40
°
γ angle
154.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr3(PuSe3)2
Tb
1.00 · 8.3%
Pr
3.00 · 25.0%
Pu
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-1.7417
eV/atom
Corrected total energy
-89.4918
eV
Raw total energy
-89.4918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
19.8139
Total magnetisation
11.5043
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

TbPrPuSe3 Pr2PuSe3

Computed at

2025-01-03 11:43:32

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: agm033266964).

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 agm033266964
data_agm033266964
_cell_length_a     9.39818
_cell_length_b     9.39818
_cell_length_c     8.42082
_cell_angle_alpha  76.60475
_cell_angle_beta   103.39525
_cell_angle_gamma  154.29031
_cell_volume       313.41644
_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
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.83296 0.16704 0.66693 1.00000
  Pr3 Pr 0.16704 0.83296 0.33307 1.00000
  Pu1 Pu 0.83392 0.16608 0.16671 1.00000
  Pu2 Pu 0.16608 0.83392 0.83329 1.00000
  Se1 Se 0.33677 0.66323 0.41153 1.00000
  Se2 Se 0.66934 0.33066 0.07695 1.00000
  Se3 Se 0.66323 0.33677 0.58847 1.00000
  Se4 Se 0.00166 0.99834 0.74126 1.00000
  Se5 Se 0.99834 0.00166 0.25874 1.00000
  Se6 Se 0.33066 0.66934 0.92305 1.00000
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