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TbPu5Te6

Alexandria ALEX

Alex-ID: agm006126017 · Space group: C2/m (#12)

Basic Information

Formula
TbPu5Te6
Alex-ID
agm006126017
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.83
ų
Cell a
7.6709
Å
Cell b
7.6629
Å
Cell c
7.6629
Å
α angle
60.00
°
β angle
80.42
°
γ angle
70.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPu5Te6
Te
6.00 · 50.0%
Tb
1.00 · 8.3%
Pu
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-1.1342
eV/atom
Corrected total energy
-108.7521
eV
Raw total energy
-108.7521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
55.6922
Total magnetisation
29.5298
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

TbPu2Te3 PuTe

Computed at

2023-09-10 17:03:54.223120

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: agm006126017).

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 agm006126017
data_agm006126017
_cell_length_a     7.67088
_cell_length_b     7.66290
_cell_length_c     7.66295
_cell_angle_alpha  60.00024
_cell_angle_beta   80.41678
_cell_angle_gamma  70.55127
_cell_volume       367.83250
_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
  Te1 Te 0.75155 0.08274 0.33164 1.00000
  Te2 Te 0.24845 0.58562 0.33164 1.00000
  Te3 Te 0.24978 0.24827 0.00000 1.00000
  Te4 Te 0.75022 0.75173 1.00000 1.00000
  Te5 Te 0.75155 0.41438 0.66836 1.00000
  Te6 Te 0.24845 0.91726 0.66836 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.16742 0.66515 1.00000
  Pu2 Pu 1.00000 0.33365 0.33271 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Pu4 Pu 0.00000 0.66635 0.66729 1.00000
  Pu5 Pu 0.50000 0.83258 0.33485 1.00000
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