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Sm3HoRh8

Alexandria ALEX

Alex-ID: agm005991329 · Space group: R3m (#160)

Basic Information

Formula
Sm3HoRh8
Alex-ID
agm005991329
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
219.24
ų
Cell a
5.3718
Å
Cell b
5.3718
Å
Cell c
9.3052
Å
α angle
73.22
°
β angle
73.22
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3HoRh8
Sm
3.00 · 25.0%
Ho
1.00 · 8.3%
Rh
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.7072
eV/atom
Corrected total energy
-86.0470
eV
Raw total energy
-86.0470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

HoRh2 SmRh2

Computed at

2023-09-09 17:08:55.727548

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: agm005991329).

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 agm005991329
data_agm005991329
_cell_length_a     5.37178
_cell_length_b     5.37178
_cell_length_c     9.30519
_cell_angle_alpha  73.22320
_cell_angle_beta   73.22320
_cell_angle_gamma  60.00000
_cell_volume       219.24063
_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 0.37507 0.37507 0.87479 1.00000
  Sm2 Sm 0.99972 0.99972 0.00084 1.00000
  Sm3 Sm 0.50047 0.50047 0.49859 1.00000
  Ho1 Ho 0.87466 0.87466 0.37602 1.00000
  Rh1 Rh 0.93659 0.43703 0.18935 1.00000
  Rh2 Rh 0.43874 0.93781 0.68565 1.00000
  Rh3 Rh 0.43703 0.43703 0.18935 1.00000
  Rh4 Rh 0.93781 0.93781 0.68565 1.00000
  Rh5 Rh 0.18760 0.18760 0.43721 1.00000
  Rh6 Rh 0.68747 0.68747 0.93759 1.00000
  Rh7 Rh 0.43703 0.93659 0.18935 1.00000
  Rh8 Rh 0.93781 0.43874 0.68565 1.00000
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