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Sm3Mg5Rh2

Alexandria ALEX

Alex-ID: agm003344909 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Sm3Mg5Rh2
Alex-ID
agm003344909
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
489.08
ų
Cell a
6.2750
Å
Cell b
9.3814
Å
Cell c
9.3814
Å
α angle
79.68
°
β angle
70.46
°
γ angle
70.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Mg5Rh2
Sm
6.00 · 30.0%
Mg
10.00 · 50.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1653
eV/atom
Formation energy
-0.2570
eV/atom
Corrected total energy
-78.8329
eV
Raw total energy
-78.8329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
12.2313
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_67_spg72

Decomposition

SmMg3 SmMgRh

Computed at

2022-02-02 10:04:49.566385

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: agm003344909).

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 agm003344909
data_agm003344909
_cell_length_a     6.27500
_cell_length_b     9.38137
_cell_length_c     9.38137
_cell_angle_alpha  79.68027
_cell_angle_beta   70.46156
_cell_angle_gamma  70.46153
_cell_volume       489.08324
_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 0.25000 0.00000 0.00000 1.00000
  Sm2 Sm 0.75000 0.00000 0.00000 1.00000
  Sm3 Sm 0.33200 0.41117 0.92482 1.00000
  Sm4 Sm 0.66800 0.58883 0.07518 1.00000
  Sm5 Sm 0.83200 0.92482 0.41117 1.00000
  Sm6 Sm 0.16800 0.07518 0.58883 1.00000
  Mg1 Mg 0.25000 0.50000 0.50000 1.00000
  Mg2 Mg 0.75000 0.50000 0.50000 1.00000
  Mg3 Mg 0.51945 0.73055 0.73055 1.00000
  Mg4 Mg 0.98055 0.26945 0.26945 1.00000
  Mg5 Mg 0.48055 0.26945 0.26945 1.00000
  Mg6 Mg 0.01945 0.73055 0.73055 1.00000
  Mg7 Mg 0.07707 0.60552 0.24034 1.00000
  Mg8 Mg 0.92293 0.39448 0.75966 1.00000
  Mg9 Mg 0.57707 0.24034 0.60552 1.00000
  Mg10 Mg 0.42293 0.75966 0.39448 1.00000
  Rh1 Rh 0.15218 0.72309 0.97255 1.00000
  Rh2 Rh 0.84782 0.27691 0.02745 1.00000
  Rh3 Rh 0.65218 0.97255 0.72309 1.00000
  Rh4 Rh 0.34782 0.02745 0.27691 1.00000
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