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Sm5DyRh6

Alexandria ALEX

Alex-ID: agm006114912 · Space group: Cmmm (#65)

Basic Information

Formula
Sm5DyRh6
Alex-ID
agm006114912
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
254.49
ų
Cell a
4.9516
Å
Cell b
6.9164
Å
Cell c
7.8371
Å
α angle
90.00
°
β angle
71.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5DyRh6
Rh
6.00 · 50.0%
Sm
5.00 · 41.7%
Dy
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.7413
eV/atom
Corrected total energy
-81.2260
eV
Raw total energy
-81.2260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
7.6158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

SmDy4Rh5 SmRh

Computed at

2023-09-18 07:40:39.543028

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: agm006114912).

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 agm006114912
data_agm006114912
_cell_length_a     4.95164
_cell_length_b     6.91643
_cell_length_c     7.83709
_cell_angle_alpha  89.99998
_cell_angle_beta   71.47228
_cell_angle_gamma  89.99992
_cell_volume       254.49058
_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
  Rh1 Rh 0.83519 0.75175 0.32981 1.00000
  Rh2 Rh 0.83519 0.24825 0.32981 1.00000
  Rh3 Rh 0.50001 0.24570 0.00000 1.00000
  Rh4 Rh 0.49999 0.75430 1.00000 1.00000
  Rh5 Rh 0.16481 0.75175 0.67019 1.00000
  Rh6 Rh 0.16481 0.24825 0.67019 1.00000
  Sm1 Sm 0.66657 0.50000 0.66679 1.00000
  Sm2 Sm 0.33388 1.00000 0.33223 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Sm4 Sm 0.66612 0.00000 0.66777 1.00000
  Sm5 Sm 0.33343 0.50000 0.33321 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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