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TbSm3(PuTe3)2

Alexandria ALEX

Alex-ID: agm047227069 · Space group: C2/m (#12)

Basic Information

Formula
TbSm3(PuTe3)2
Alex-ID
agm047227069
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
368.05
ų
Cell a
7.6357
Å
Cell b
7.6357
Å
Cell c
7.7210
Å
α angle
80.51
°
β angle
80.51
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm3(PuTe3)2
Tb
1.00 · 8.3%
Sm
3.00 · 25.0%
Pu
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-1.2925
eV/atom
Corrected total energy
-81.8271
eV
Raw total energy
-81.8271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
23.7183
Total magnetisation
11.9486
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

SmPuTe2 TbPuTe2 SmTe

Computed at

2024-11-13 21:32:04.747550

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: agm047227069).

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 agm047227069
data_agm047227069
_cell_length_a     7.63573
_cell_length_b     7.63573
_cell_length_c     7.72096
_cell_angle_alpha  80.50534
_cell_angle_beta   80.50534
_cell_angle_gamma  119.99548
_cell_volume       368.04713
_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 0.83164 0.16836 0.50000 1.00000
  Sm2 Sm 0.16836 0.83164 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.66625 0.33375 0.00000 1.00000
  Pu2 Pu 0.33375 0.66625 0.00000 1.00000
  Te1 Te 0.58667 0.91824 0.24577 1.00000
  Te2 Te 0.75160 0.75160 0.75139 1.00000
  Te3 Te 0.41333 0.08176 0.75423 1.00000
  Te4 Te 0.91824 0.58667 0.24577 1.00000
  Te5 Te 0.24840 0.24840 0.24861 1.00000
  Te6 Te 0.08176 0.41333 0.75423 1.00000
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