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Tb2Sm(PuTe2)3

Alexandria ALEX

Alex-ID: agm046251791 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Sm(PuTe2)3
Alex-ID
agm046251791
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.65
ų
Cell a
7.6109
Å
Cell b
7.6109
Å
Cell c
7.6954
Å
α angle
80.50
°
β angle
99.50
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm(PuTe2)3
Tb
2.00 · 16.7%
Sm
1.00 · 8.3%
Pu
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-1.2372
eV/atom
Corrected total energy
-90.6808
eV
Raw total energy
-90.6808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
32.4628
Total magnetisation
-18.0023
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

SmPuTe2 TbPuTe2

Computed at

2025-02-03 08:40:04

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: agm046251791).

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 agm046251791
data_agm046251791
_cell_length_a     7.61089
_cell_length_b     7.61089
_cell_length_c     7.69544
_cell_angle_alpha  80.50119
_cell_angle_beta   99.49881
_cell_angle_gamma  60.05422
_cell_volume       364.64504
_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 0.33252 0.33252 0.00000 1.00000
  Tb2 Tb 0.66748 0.66748 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.16466 0.16466 0.50000 1.00000
  Pu2 Pu 0.83534 0.83534 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.41981 0.91678 0.24895 1.00000
  Te2 Te 0.25503 0.74497 0.75346 1.00000
  Te3 Te 0.58019 0.08322 0.75105 1.00000
  Te4 Te 0.08322 0.58019 0.24895 1.00000
  Te5 Te 0.74497 0.25503 0.24654 1.00000
  Te6 Te 0.91678 0.41981 0.75105 1.00000
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