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Tb3Ce(PuSe3)2

Alexandria ALEX

Alex-ID: agm031840734 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Ce(PuSe3)2
Alex-ID
agm031840734
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.23
ų
Cell a
7.1178
Å
Cell b
7.1178
Å
Cell c
7.2221
Å
α angle
80.55
°
β angle
80.55
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ce(PuSe3)2
Tb
3.00 · 25.0%
Ce
1.00 · 8.3%
Pu
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-1.7213
eV/atom
Corrected total energy
-90.0945
eV
Raw total energy
-90.0945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
22.4193
Total magnetisation
12.7572
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Tb3Ce2Se5 Tb2PuSe3 Tb2Pu3Se5

Computed at

2024-11-08 23:01:43.217216

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: agm031840734).

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 agm031840734
data_agm031840734
_cell_length_a     7.11775
_cell_length_b     7.11775
_cell_length_c     7.22211
_cell_angle_alpha  80.54863
_cell_angle_beta   80.54863
_cell_angle_gamma  120.01803
_cell_volume       299.22902
_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 0.83363 0.16637 0.00000 1.00000
  Tb2 Tb 0.16637 0.83363 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.66701 0.33299 0.50000 1.00000
  Pu2 Pu 0.33299 0.66701 0.50000 1.00000
  Se1 Se 0.57847 0.91462 0.75591 1.00000
  Se2 Se 0.74889 0.74889 0.24434 1.00000
  Se3 Se 0.42153 0.08538 0.24409 1.00000
  Se4 Se 0.91462 0.57847 0.75591 1.00000
  Se5 Se 0.25111 0.25111 0.75566 1.00000
  Se6 Se 0.08538 0.42153 0.24409 1.00000
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