Navigation

HEAS Data Platform · Materials Science Database

Sm3InRh8

Alexandria ALEX

Alex-ID: agm005990524 · Space group: R3m (#160)

Basic Information

Formula
Sm3InRh8
Alex-ID
agm005990524
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
217.29
ų
Cell a
5.3430
Å
Cell b
5.3430
Å
Cell c
9.3146
Å
α angle
73.33
°
β angle
73.33
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3InRh8
Sm
3.00 · 25.0%
In
1.00 · 8.3%
Rh
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
-0.5711
eV/atom
Corrected total energy
-82.6052
eV
Raw total energy
-82.6052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0409
eV
DOS at Fermi level
11.7677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

SmRh3 SmRh2 InRh

Computed at

2023-09-09 15:40:18.929768

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: agm005990524).

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 agm005990524
data_agm005990524
_cell_length_a     5.34297
_cell_length_b     5.34297
_cell_length_c     9.31459
_cell_angle_alpha  73.33315
_cell_angle_beta   73.33314
_cell_angle_gamma  60.00000
_cell_volume       217.28664
_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 0.37560 0.37560 0.87319 1.00000
  Sm2 Sm 0.99600 0.99600 0.01199 1.00000
  Sm3 Sm 0.50342 0.50342 0.48975 1.00000
  In1 In 0.87366 0.87366 0.37902 1.00000
  Rh1 Rh 0.93719 0.43688 0.18905 1.00000
  Rh2 Rh 0.43939 0.93762 0.68536 1.00000
  Rh3 Rh 0.43688 0.43688 0.18905 1.00000
  Rh4 Rh 0.93762 0.93762 0.68536 1.00000
  Rh5 Rh 0.18797 0.18797 0.43610 1.00000
  Rh6 Rh 0.68776 0.68776 0.93673 1.00000
  Rh7 Rh 0.43688 0.93719 0.18905 1.00000
  Rh8 Rh 0.93762 0.43939 0.68536 1.00000
Get direct link