Navigation

HEAS Data Platform · Materials Science Database

SmFe(RhO3)2

Alexandria ALEX

Alex-ID: agm004953370 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
SmFe(RhO3)2
Alex-ID
agm004953370
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
119.20
ų
Cell a
5.3905
Å
Cell b
5.3904
Å
Cell c
5.6681
Å
α angle
61.60
°
β angle
61.61
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmFe(RhO3)2
Sm
1.00 · 10.0%
Fe
1.00 · 10.0%
Rh
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
-1.9400
eV/atom
Corrected total energy
-77.0381
eV
Raw total energy
-70.0913
eV

Electronic Structure

Indirect band gap
0.8703
eV
Direct band gap
0.9090
eV
DOS at Fermi level
-0.1238
Total magnetisation
4.9329
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Fe2O3 Sm2FeRhO6 Rh RhO2

Computed at

2023-01-14 21:18:11.363769

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: agm004953370).

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 agm004953370
data_agm004953370
_cell_length_a     5.39051
_cell_length_b     5.39041
_cell_length_c     5.66807
_cell_angle_alpha  61.60386
_cell_angle_beta   61.60549
_cell_angle_gamma  59.99802
_cell_volume       119.20214
_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 0.80015 0.80018 0.59949 1.00000
  Fe1 Fe 0.31361 0.31360 0.05920 1.00000
  Rh1 Rh 0.51715 0.51715 0.44857 1.00000
  Rh2 Rh 0.01257 0.01257 0.96229 1.00000
  O1 O 0.61509 0.24441 0.22473 1.00000
  O2 O 0.24440 0.91577 0.22474 1.00000
  O3 O 0.91577 0.61509 0.22473 1.00000
  O4 O 0.37354 0.71361 0.75716 1.00000
  O5 O 0.71362 0.15566 0.75717 1.00000
  O6 O 0.15570 0.37355 0.75712 1.00000
Get direct link