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Tb2SmRh9

Alexandria ALEX

Alex-ID: agm005930596 · Space group: R-3m (#166)

Basic Information

Formula
Tb2SmRh9
Alex-ID
agm005930596
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
212.07
ų
Cell a
5.2798
Å
Cell b
5.2798
Å
Cell c
9.2983
Å
α angle
73.51
°
β angle
73.51
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2SmRh9
Tb
2.00 · 16.7%
Sm
1.00 · 8.3%
Rh
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.5595
eV/atom
Corrected total energy
-86.8652
eV
Raw total energy
-86.8652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

TbRh3 SmRh3

Computed at

2023-07-24 13:32:23.406753

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: agm005930596).

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 agm005930596
data_agm005930596
_cell_length_a     5.27979
_cell_length_b     5.27979
_cell_length_c     9.29825
_cell_angle_alpha  73.50610
_cell_angle_beta   73.50610
_cell_angle_gamma  59.99998
_cell_volume       212.06807
_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 0.86089 0.86089 0.41732 1.00000
  Tb2 Tb 0.13911 0.13911 0.58268 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.66702 0.66702 0.99894 1.00000
  Rh2 Rh 0.33298 0.33298 0.00106 1.00000
  Rh3 Rh 0.50000 0.50000 0.50000 1.00000
  Rh4 Rh 0.41719 0.41719 0.24813 1.00000
  Rh5 Rh 0.91749 0.41719 0.24813 1.00000
  Rh6 Rh 0.41719 0.91749 0.24813 1.00000
  Rh7 Rh 0.58281 0.58281 0.75187 1.00000
  Rh8 Rh 0.58281 0.08251 0.75187 1.00000
  Rh9 Rh 0.08251 0.58281 0.75187 1.00000
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