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SmGaRh3

Alexandria ALEX

Alex-ID: agm093708570 · Space group: P4mm (#99)

Basic Information

Formula
SmGaRh3
Alex-ID
agm093708570
Elements
3
Sites
5
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
91.16
ų
Cell a
4.0886
Å
Cell b
4.0886
Å
Cell c
5.4532
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmGaRh3
Sm
1.00 · 20.0%
Ga
1.00 · 20.0%
Rh
3.00 · 60.0%

Energy & Stability

Energy above hull
0.1679
eV/atom
Formation energy
-0.5242
eV/atom
Corrected total energy
-32.4284
eV
Raw total energy
-32.4284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_10059_spg8

Decomposition

SmRh2 GaRh

Computed at

2025-04-06 15:34:41

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: agm093708570).

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 agm093708570
data_agm093708570
_cell_length_a     4.08864
_cell_length_b     4.08864
_cell_length_c     5.45322
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       91.16151
_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 0.00000 0.00000 0.10613 1.00000
  Ga1 Ga 0.50000 0.50000 0.36714 1.00000
  Rh1 Rh 0.50000 0.00000 0.63398 1.00000
  Rh2 Rh 0.00000 0.50000 0.63398 1.00000
  Rh3 Rh 0.50000 0.50000 0.93003 1.00000
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