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Sm2Dy(YRh2)3

Alexandria ALEX

Alex-ID: agm048415780 · Space group: Immm (#71)

Basic Information

Formula
Sm2Dy(YRh2)3
Alex-ID
agm048415780
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
247.71
ų
Cell a
8.4603
Å
Cell b
8.4603
Å
Cell c
8.4603
Å
α angle
146.45
°
β angle
131.66
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy(YRh2)3
Sm
2.00 · 16.7%
Dy
1.00 · 8.3%
Y
3.00 · 25.0%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-0.8050
eV/atom
Corrected total energy
-87.2092
eV
Raw total energy
-87.2092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0299
eV
DOS at Fermi level
6.8041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

SmY2Rh3 DyY2Rh3 SmRh

Computed at

2025-01-03 20:28:46

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: agm048415780).

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 agm048415780
data_agm048415780
_cell_length_a     8.46033
_cell_length_b     8.46033
_cell_length_c     8.46033
_cell_angle_alpha  146.45347
_cell_angle_beta   131.66042
_cell_angle_gamma  60.12220
_cell_volume       247.71415
_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 0.83325 0.33325 0.50000 1.00000
  Sm2 Sm 0.16675 0.66675 0.50000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.66577 0.66577 0.00000 1.00000
  Y2 Y 0.33423 0.33423 0.00000 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.41715 0.16518 0.25197 1.00000
  Rh2 Rh 0.25386 0.50000 0.75386 1.00000
  Rh3 Rh 0.58285 0.83482 0.74803 1.00000
  Rh4 Rh 0.08680 0.83482 0.25197 1.00000
  Rh5 Rh 0.74614 0.50000 0.24614 1.00000
  Rh6 Rh 0.91320 0.16518 0.74803 1.00000
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