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TbSm4Pu3Te8

Alexandria ALEX

Alex-ID: agm048229463 · Space group: R-3m (#166)

Basic Information

Formula
TbSm4Pu3Te8
Alex-ID
agm048229463
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
491.20
ų
Cell a
8.8894
Å
Cell b
8.8894
Å
Cell c
8.8894
Å
α angle
59.51
°
β angle
59.51
°
γ angle
59.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm4Pu3Te8
Tb
1.00 · 6.3%
Sm
4.00 · 25.0%
Pu
3.00 · 18.8%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-1.2852
eV/atom
Corrected total energy
-112.2183
eV
Raw total energy
-112.2183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.9291
Total magnetisation
17.9280
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

SmPuTe2 TbPuTe2 SmTe

Computed at

2024-11-13 21:53:29.102252

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: agm048229463).

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 agm048229463
data_agm048229463
_cell_length_a     8.88939
_cell_length_b     8.88939
_cell_length_c     8.88939
_cell_angle_alpha  59.51220
_cell_angle_beta   59.51220
_cell_angle_gamma  59.51220
_cell_volume       491.19812
_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
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.50000 0.00000 0.00000 1.00000
  Sm4 Sm 0.00000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.24814 0.75052 0.24814 1.00000
  Te2 Te 0.75052 0.24814 0.24814 1.00000
  Te3 Te 0.25071 0.25071 0.25071 1.00000
  Te4 Te 0.24814 0.24814 0.75052 1.00000
  Te5 Te 0.75186 0.75186 0.24948 1.00000
  Te6 Te 0.74929 0.74929 0.74929 1.00000
  Te7 Te 0.24948 0.75186 0.75186 1.00000
  Te8 Te 0.75186 0.24948 0.75186 1.00000
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