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TbPuSe2

Alexandria ALEX

Alex-ID: agm044448155 · Space group: C2/m (#12)

Basic Information

Formula
TbPuSe2
Alex-ID
agm044448155
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.34
ų
Cell a
9.2092
Å
Cell b
9.2092
Å
Cell c
8.2459
Å
α angle
77.02
°
β angle
77.02
°
γ angle
25.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPuSe2
Tb
3.00 · 25.0%
Pu
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-1.6747
eV/atom
Corrected total energy
-97.9327
eV
Raw total energy
-97.9327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
27.6840
Total magnetisation
17.5038
μB

Additional Information

Prototype ID

ABC2_11079_spg12

Decomposition

Tb2PuSe3 Tb2Pu3Se5

Computed at

2024-11-01 06:08:33.977865

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: agm044448155).

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 agm044448155
data_agm044448155
_cell_length_a     9.20923
_cell_length_b     9.20923
_cell_length_c     8.24591
_cell_angle_alpha  77.01884
_cell_angle_beta   77.01884
_cell_angle_gamma  25.81476
_cell_volume       296.33772
_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 0.83252 0.83252 0.83525 1.00000
  Tb2 Tb 0.16748 0.16748 0.16475 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.16599 0.16599 0.66702 1.00000
  Pu3 Pu 0.83401 0.83401 0.33298 1.00000
  Se1 Se 0.33371 0.33371 0.08093 1.00000
  Se2 Se 0.66699 0.66699 0.41482 1.00000
  Se3 Se 0.66629 0.66629 0.91907 1.00000
  Se4 Se 0.00143 0.00143 0.24740 1.00000
  Se5 Se 0.99857 0.99857 0.75260 1.00000
  Se6 Se 0.33301 0.33301 0.58518 1.00000
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