Navigation

HEAS Data Platform · Materials Science Database

Sm2MgRh4

Alexandria ALEX

Alex-ID: agm006017808 · Space group: R-3m (#166)

Basic Information

Formula
Sm2MgRh4
Alex-ID
agm006017808
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
139.00
ų
Cell a
4.5964
Å
Cell b
4.5964
Å
Cell c
8.0469
Å
α angle
73.41
°
β angle
73.41
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2MgRh4
Sm
2.00 · 28.6%
Mg
1.00 · 14.3%
Rh
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3253
eV/atom
Formation energy
-0.3336
eV/atom
Corrected total energy
-42.7826
eV
Raw total energy
-42.7826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.1199
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

SmMgRh2 SmRh2

Computed at

2023-10-13 19:38:32

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: agm006017808).

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 agm006017808
data_agm006017808
_cell_length_a     4.59639
_cell_length_b     4.59639
_cell_length_c     8.04693
_cell_angle_alpha  73.40650
_cell_angle_beta   73.40646
_cell_angle_gamma  60.00056
_cell_volume       138.99502
_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 0.75678 0.75678 0.72964 1.00000
  Sm2 Sm 0.24322 0.24322 0.27036 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.88002 0.88002 0.35995 1.00000
  Rh2 Rh 0.11998 0.11998 0.64005 1.00000
  Rh3 Rh 0.62845 0.62845 0.11467 1.00000
  Rh4 Rh 0.37155 0.37155 0.88533 1.00000
Get direct link