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Sm3Ga7Rh2

Alexandria ALEX

Alex-ID: agm024631436 · Space group: R-3m (#166)

Basic Information

Formula
Sm3Ga7Rh2
Alex-ID
agm024631436
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
230.37
ų
Cell a
5.5278
Å
Cell b
5.5278
Å
Cell c
9.2703
Å
α angle
72.68
°
β angle
107.32
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ga7Rh2
Sm
3.00 · 25.0%
Ga
7.00 · 58.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1200
eV/atom
Formation energy
-0.6258
eV/atom
Corrected total energy
-57.5881
eV
Raw total energy
-57.5881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0304
eV
DOS at Fermi level
7.2228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Sm2Ga5Rh3 Sm2(Ga3Rh)3 SmGa2

Computed at

2025-05-16 08:23:42

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: agm024631436).

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 agm024631436
data_agm024631436
_cell_length_a     5.52783
_cell_length_b     5.52783
_cell_length_c     9.27035
_cell_angle_alpha  72.68141
_cell_angle_beta   107.31859
_cell_angle_gamma  120.00219
_cell_volume       230.36843
_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 0.00000 1.00000
  Sm2 Sm 0.85337 0.14663 0.56156 1.00000
  Sm3 Sm 0.14663 0.85337 0.43844 1.00000
  Ga1 Ga 0.06591 0.41573 0.23463 1.00000
  Ga2 Ga 0.58427 0.93409 0.23463 1.00000
  Ga3 Ga 0.50000 0.50000 0.50000 1.00000
  Ga4 Ga 0.93409 0.58427 0.76537 1.00000
  Ga5 Ga 0.58417 0.41583 0.23440 1.00000
  Ga6 Ga 0.41573 0.06591 0.76537 1.00000
  Ga7 Ga 0.41583 0.58417 0.76560 1.00000
  Rh1 Rh 0.33796 0.66204 0.01429 1.00000
  Rh2 Rh 0.66204 0.33796 0.98571 1.00000
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