Navigation

HEAS Data Platform · Materials Science Database

SmInRhAu

Alexandria ALEX

Alex-ID: agm005186740 · Space group: R3m (#160)

Basic Information

Formula
SmInRhAu
Alex-ID
agm005186740
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
86.46
ų
Cell a
4.7070
Å
Cell b
5.2608
Å
Cell c
4.7158
Å
α angle
116.76
°
β angle
119.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmInRhAu
Sm
1.00 · 25.0%
In
1.00 · 25.0%
Rh
1.00 · 25.0%
Au
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0942
eV/atom
Formation energy
-0.5907
eV/atom
Corrected total energy
-20.4849
eV
Raw total energy
-20.4849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
2.0396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1528_spg160

Decomposition

Sm3In3RhAu2 SmIn3Rh4 SmInRh2 SmAu2

Computed at

2022-07-10 17:15:28.752698

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: agm005186740).

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 agm005186740
data_agm005186740
_cell_length_a     4.70703
_cell_length_b     5.26076
_cell_length_c     4.71584
_cell_angle_alpha  116.75881
_cell_angle_beta   119.93818
_cell_angle_gamma  90.00000
_cell_volume       86.46342
_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 0.25201 0.75549 0.50402 1.00000
  In1 In 0.73360 0.20100 0.46719 1.00000
  Rh1 Rh 0.03753 0.11274 0.07506 1.00000
  Au1 Au 0.47687 0.43077 0.95373 1.00000
Get direct link