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Sm7RhCl12

Alexandria ALEX

Alex-ID: agm005808446 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Sm7RhCl12
Alex-ID
agm005808446
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
641.11
ų
Cell a
9.1387
Å
Cell b
9.1387
Å
Cell c
9.1387
Å
α angle
106.68
°
β angle
106.68
°
γ angle
106.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm7RhCl12
Sm
7.00 · 35.0%
Rh
1.00 · 5.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-2.2620
eV/atom
Corrected total energy
-100.7026
eV
Raw total energy
-100.7026
eV

Electronic Structure

Indirect band gap
0.2504
eV
Direct band gap
0.2777
eV
DOS at Fermi level
4.2062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_36_spg148

Decomposition

Sm3RhCl3 Sm2Cl3 SmCl3

Computed at

2023-07-15 17:07:40.564407

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: agm005808446).

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 agm005808446
data_agm005808446
_cell_length_a     9.13867
_cell_length_b     9.13867
_cell_length_c     9.13867
_cell_angle_alpha  106.67848
_cell_angle_beta   106.67847
_cell_angle_gamma  106.67848
_cell_volume       641.10975
_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 0.98492 0.68393 0.89024 1.00000
  Sm2 Sm 0.31607 0.10976 0.01508 1.00000
  Sm3 Sm 0.10976 0.01508 0.31607 1.00000
  Sm4 Sm 0.50000 0.50000 0.50000 1.00000
  Sm5 Sm 0.89024 0.98492 0.68393 1.00000
  Sm6 Sm 0.68393 0.89024 0.98492 1.00000
  Sm7 Sm 0.01508 0.31607 0.10976 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.92203 0.32038 0.78920 1.00000
  Cl2 Cl 0.67962 0.21080 0.07797 1.00000
  Cl3 Cl 0.45908 0.17512 0.37578 1.00000
  Cl4 Cl 0.82488 0.62422 0.54092 1.00000
  Cl5 Cl 0.21080 0.07797 0.67962 1.00000
  Cl6 Cl 0.62422 0.54092 0.82488 1.00000
  Cl7 Cl 0.37578 0.45908 0.17512 1.00000
  Cl8 Cl 0.78920 0.92203 0.32038 1.00000
  Cl9 Cl 0.17512 0.37578 0.45908 1.00000
  Cl10 Cl 0.54092 0.82488 0.62422 1.00000
  Cl11 Cl 0.32038 0.78920 0.92203 1.00000
  Cl12 Cl 0.07797 0.67962 0.21080 1.00000
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