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Sm4DyRh3

Alexandria ALEX

Alex-ID: agm016779050 · Space group: C2/c (#15)

Basic Information

Formula
Sm4DyRh3
Alex-ID
agm016779050
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
396.87
ų
Cell a
6.3824
Å
Cell b
8.1521
Å
Cell c
8.1574
Å
α angle
82.66
°
β angle
75.50
°
γ angle
75.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4DyRh3
Sm
8.00 · 50.0%
Dy
2.00 · 12.5%
Rh
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-0.6390
eV/atom
Corrected total energy
-101.3288
eV
Raw total energy
-101.3288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
11.7565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_157_spg140

Decomposition

Dy5Rh3 Sm5Rh3

Computed at

2025-04-01 18:53:09

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: agm016779050).

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 agm016779050
data_agm016779050
_cell_length_a     6.38237
_cell_length_b     8.15207
_cell_length_c     8.15744
_cell_angle_alpha  82.66304
_cell_angle_beta   75.49714
_cell_angle_gamma  75.50925
_cell_volume       396.87288
_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 0.53532 0.12639 0.69835 1.00000
  Sm2 Sm 0.46468 0.87361 0.30165 1.00000
  Sm3 Sm 0.39334 0.29332 0.11792 1.00000
  Sm4 Sm 0.96530 0.30142 0.87316 1.00000
  Sm5 Sm 0.60666 0.70668 0.88208 1.00000
  Sm6 Sm 0.03470 0.69858 0.12684 1.00000
  Sm7 Sm 0.10697 0.88119 0.70705 1.00000
  Sm8 Sm 0.89303 0.11881 0.29295 1.00000
  Dy1 Dy 0.25019 0.50678 0.49250 1.00000
  Dy2 Dy 0.74981 0.49322 0.50750 1.00000
  Rh1 Rh 0.25006 0.00091 0.99913 1.00000
  Rh2 Rh 0.74994 0.99909 0.00087 1.00000
  Rh3 Rh 0.64080 0.51149 0.19948 1.00000
  Rh4 Rh 0.35920 0.48851 0.80052 1.00000
  Rh5 Rh 0.85965 0.80109 0.48827 1.00000
  Rh6 Rh 0.14035 0.19891 0.51173 1.00000
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