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Tb7PuSe8

Alexandria ALEX

Alex-ID: agm044946523 · Space group: Fm-3m (#225)

Basic Information

Formula
Tb7PuSe8
Alex-ID
agm044946523
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
390.03
ų
Cell a
8.2011
Å
Cell b
8.2011
Å
Cell c
8.2011
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7PuSe8
Tb
7.00 · 43.8%
Pu
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.7506
eV/atom
Corrected total energy
-102.6930
eV
Raw total energy
-102.6930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
13.4967
Total magnetisation
5.9110
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

Tb5PuSe6 TbSe

Computed at

2025-02-03 04:07:06

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: agm044946523).

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 agm044946523
data_agm044946523
_cell_length_a     8.20107
_cell_length_b     8.20107
_cell_length_c     8.20107
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       390.02888
_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
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Tb4 Tb 0.50000 0.00000 0.50000 1.00000
  Tb5 Tb 0.00000 0.00000 0.50000 1.00000
  Tb6 Tb 0.00000 0.50000 0.00000 1.00000
  Tb7 Tb 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.25105 0.74895 0.25105 1.00000
  Se2 Se 0.25105 0.25105 0.74895 1.00000
  Se3 Se 0.75000 0.75000 0.75000 1.00000
  Se4 Se 0.25105 0.74895 0.74895 1.00000
  Se5 Se 0.74895 0.25105 0.25105 1.00000
  Se6 Se 0.25000 0.25000 0.25000 1.00000
  Se7 Se 0.74895 0.74895 0.25105 1.00000
  Se8 Se 0.74895 0.25105 0.74895 1.00000
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