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Tb3(SmTe2)4

Alexandria ALEX

Alex-ID: agm048042801 · Space group: R-3m (#166)

Basic Information

Formula
Tb3(SmTe2)4
Alex-ID
agm048042801
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
479.58
ų
Cell a
8.7885
Å
Cell b
8.7885
Å
Cell c
8.7885
Å
α angle
59.96
°
β angle
59.96
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(SmTe2)4
Tb
3.00 · 20.0%
Sm
4.00 · 26.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-1.4119
eV/atom
Corrected total energy
-79.1025
eV
Raw total energy
-79.1025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_143_spg166

Decomposition

Tb3(SmTe3)2 SmTe

Computed at

2025-03-09 08:51:22

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: agm048042801).

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 agm048042801
data_agm048042801
_cell_length_a     8.78847
_cell_length_b     8.78847
_cell_length_c     8.78847
_cell_angle_alpha  59.96315
_cell_angle_beta   59.96315
_cell_angle_gamma  59.96315
_cell_volume       479.58137
_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 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Tb3 Tb 0.50000 0.00000 0.50000 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
  Te1 Te 0.74808 0.74808 0.74808 1.00000
  Te2 Te 0.25192 0.25192 0.25192 1.00000
  Te3 Te 0.24285 0.24285 0.75339 1.00000
  Te4 Te 0.75715 0.75715 0.24661 1.00000
  Te5 Te 0.75339 0.24285 0.24285 1.00000
  Te6 Te 0.24661 0.75715 0.75715 1.00000
  Te7 Te 0.24285 0.75339 0.24285 1.00000
  Te8 Te 0.75715 0.24661 0.75715 1.00000
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