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Tb6Sm8Rh

Alexandria ALEX

Alex-ID: agm072941981 · Space group: R-3 (#148)

Basic Information

Formula
Tb6Sm8Rh
Alex-ID
agm072941981
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
487.91
ų
Cell a
8.2041
Å
Cell b
8.2041
Å
Cell c
8.2041
Å
α angle
72.39
°
β angle
72.39
°
γ angle
72.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Sm8Rh
Tb
6.00 · 40.0%
Sm
8.00 · 53.3%
Rh
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0870
eV/atom
Formation energy
-0.0509
eV/atom
Corrected total energy
-73.6966
eV
Raw total energy
-73.6966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.7676
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Tb2Sm Tb3Rh Sm

Computed at

2024-10-07 05:46:35.237994

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: agm072941981).

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 agm072941981
data_agm072941981
_cell_length_a     8.20415
_cell_length_b     8.20415
_cell_length_c     8.20415
_cell_angle_alpha  72.38563
_cell_angle_beta   72.38563
_cell_angle_gamma  72.38563
_cell_volume       487.91495
_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 0.82058 0.53978 0.39452 1.00000
  Tb2 Tb 0.53978 0.39452 0.82058 1.00000
  Tb3 Tb 0.39452 0.82058 0.53978 1.00000
  Tb4 Tb 0.17942 0.46022 0.60548 1.00000
  Tb5 Tb 0.46022 0.60548 0.17942 1.00000
  Tb6 Tb 0.60548 0.17942 0.46022 1.00000
  Sm1 Sm 0.74699 0.74699 0.74699 1.00000
  Sm2 Sm 0.25301 0.25301 0.25301 1.00000
  Sm3 Sm 0.11815 0.65937 0.95623 1.00000
  Sm4 Sm 0.65937 0.95623 0.11815 1.00000
  Sm5 Sm 0.95623 0.11815 0.65937 1.00000
  Sm6 Sm 0.88185 0.34063 0.04377 1.00000
  Sm7 Sm 0.34063 0.04377 0.88185 1.00000
  Sm8 Sm 0.04377 0.88185 0.34063 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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