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SmDy3Rh4

Alexandria ALEX

Alex-ID: agm017458453 · Space group: R-3m (#166)

Basic Information

Formula
SmDy3Rh4
Alex-ID
agm017458453
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
163.35
ų
Cell a
8.4261
Å
Cell b
8.4261
Å
Cell c
8.4261
Å
α angle
33.62
°
β angle
33.62
°
γ angle
33.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy3Rh4
Sm
1.00 · 12.5%
Dy
3.00 · 37.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.8316
eV/atom
Corrected total energy
-54.5932
eV
Raw total energy
-54.5932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
4.3783
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

SmDy4Rh5 SmRh

Computed at

2025-01-21 19:51:54

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: agm017458453).

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 agm017458453
data_agm017458453
_cell_length_a     8.42612
_cell_length_b     8.42612
_cell_length_c     8.42612
_cell_angle_alpha  33.61648
_cell_angle_beta   33.61648
_cell_angle_gamma  33.61648
_cell_volume       163.34603
_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
  Dy1 Dy 0.75088 0.75088 0.75088 1.00000
  Dy2 Dy 0.24912 0.24912 0.24912 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.12607 0.12607 0.12607 1.00000
  Rh2 Rh 0.62380 0.62380 0.62380 1.00000
  Rh3 Rh 0.87393 0.87393 0.87393 1.00000
  Rh4 Rh 0.37620 0.37620 0.37620 1.00000
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