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Sm3Tl2Rh7

Alexandria ALEX

Alex-ID: agm024679609 · Space group: R-3m (#166)

Basic Information

Formula
Sm3Tl2Rh7
Alex-ID
agm024679609
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
233.01
ų
Cell a
9.1922
Å
Cell b
9.1922
Å
Cell c
9.1922
Å
α angle
35.41
°
β angle
35.41
°
γ angle
35.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Tl2Rh7
Sm
3.00 · 25.0%
Tl
2.00 · 16.7%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0985
eV/atom
Formation energy
-0.4303
eV/atom
Corrected total energy
-75.5269
eV
Raw total energy
-75.5269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6982
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

SmRh3 SmRh2 Tl

Computed at

2025-05-17 10:43:23

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: agm024679609).

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 agm024679609
data_agm024679609
_cell_length_a     9.19216
_cell_length_b     9.19216
_cell_length_c     9.19216
_cell_angle_alpha  35.41116
_cell_angle_beta   35.41116
_cell_angle_gamma  35.41116
_cell_volume       233.00706
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.13952 0.13952 0.13952 1.00000
  Sm3 Sm 0.86048 0.86048 0.86048 1.00000
  Tl1 Tl 0.33476 0.33476 0.33476 1.00000
  Tl2 Tl 0.66524 0.66524 0.66524 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.08186 0.59083 0.59083 1.00000
  Rh3 Rh 0.59083 0.59083 0.08186 1.00000
  Rh4 Rh 0.59083 0.08186 0.59083 1.00000
  Rh5 Rh 0.91814 0.40917 0.40917 1.00000
  Rh6 Rh 0.40917 0.91814 0.40917 1.00000
  Rh7 Rh 0.40917 0.40917 0.91814 1.00000
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