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TbY4Pu3Te8

Alexandria ALEX

Alex-ID: agm047332047 · Space group: R-3m (#166)

Basic Information

Formula
TbY4Pu3Te8
Alex-ID
agm047332047
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
478.28
ų
Cell a
8.8042
Å
Cell b
8.8042
Å
Cell c
8.8042
Å
α angle
59.61
°
β angle
59.61
°
γ angle
59.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY4Pu3Te8
Tb
1.00 · 6.3%
Y
4.00 · 25.0%
Pu
3.00 · 18.8%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.2559
eV/atom
Corrected total energy
-118.7087
eV
Raw total energy
-118.7087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.5821
Total magnetisation
18.1219
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

YPuTe2 TbTe YTe

Computed at

2025-02-03 09:42:30

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: agm047332047).

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 agm047332047
data_agm047332047
_cell_length_a     8.80419
_cell_length_b     8.80419
_cell_length_c     8.80419
_cell_angle_alpha  59.60959
_cell_angle_beta   59.60959
_cell_angle_gamma  59.60959
_cell_volume       478.28042
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  Y4 Y 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.50000 0.00000 1.00000
  Pu3 Pu 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.25022 0.25022 0.75264 1.00000
  Te2 Te 0.75264 0.25022 0.25022 1.00000
  Te3 Te 0.24865 0.24865 0.24865 1.00000
  Te4 Te 0.25022 0.75264 0.25022 1.00000
  Te5 Te 0.74978 0.24736 0.74978 1.00000
  Te6 Te 0.75135 0.75135 0.75135 1.00000
  Te7 Te 0.24736 0.74978 0.74978 1.00000
  Te8 Te 0.74978 0.74978 0.24736 1.00000
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