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Tb8Sm6Se

Alexandria ALEX

Alex-ID: agm071997372 · Space group: R-3 (#148)

Basic Information

Formula
Tb8Sm6Se
Alex-ID
agm071997372
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
491.71
ų
Cell a
8.2167
Å
Cell b
8.2167
Å
Cell c
8.2167
Å
α angle
72.62
°
β angle
72.62
°
γ angle
72.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Sm6Se
Tb
8.00 · 53.3%
Sm
6.00 · 40.0%
Se
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0964
eV/atom
Formation energy
-0.1478
eV/atom
Corrected total energy
-71.1071
eV
Raw total energy
-71.1071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
20.0018
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

TbSm4Se5 Tb2Sm Sm

Computed at

2024-10-07 07:20:42.974404

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: agm071997372).

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 agm071997372
data_agm071997372
_cell_length_a     8.21667
_cell_length_b     8.21667
_cell_length_c     8.21667
_cell_angle_alpha  72.62226
_cell_angle_beta   72.62226
_cell_angle_gamma  72.62226
_cell_volume       491.70927
_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 0.74752 0.74752 0.74752 1.00000
  Tb2 Tb 0.25248 0.25248 0.25248 1.00000
  Tb3 Tb 0.11785 0.65728 0.95566 1.00000
  Tb4 Tb 0.65728 0.95566 0.11785 1.00000
  Tb5 Tb 0.95566 0.11785 0.65728 1.00000
  Tb6 Tb 0.88215 0.34273 0.04434 1.00000
  Tb7 Tb 0.34273 0.04434 0.88215 1.00000
  Tb8 Tb 0.04434 0.88215 0.34273 1.00000
  Sm1 Sm 0.81996 0.53655 0.39564 1.00000
  Sm2 Sm 0.53655 0.39564 0.81996 1.00000
  Sm3 Sm 0.39564 0.81996 0.53655 1.00000
  Sm4 Sm 0.18004 0.46345 0.60436 1.00000
  Sm5 Sm 0.46345 0.60436 0.18004 1.00000
  Sm6 Sm 0.60436 0.18004 0.46345 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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