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Dy2Sc2Rh3

Alexandria ALEX

Alex-ID: agm005558932 · Space group: R-3m (#166)

Basic Information

Formula
Dy2Sc2Rh3
Alex-ID
agm005558932
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
145.56
ų
Cell a
4.6051
Å
Cell b
4.6055
Å
Cell c
8.3586
Å
α angle
90.00
°
β angle
105.99
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Sc2Rh3
Dy
2.00 · 28.6%
Sc
2.00 · 28.6%
Rh
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.8323
eV/atom
Corrected total energy
-49.7508
eV
Raw total energy
-49.7508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_273_spg166

Decomposition

Dy7Rh3 Dy5Rh3 ScRh

Computed at

2023-06-12 06:02:27.514987

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: agm005558932).

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 agm005558932
data_agm005558932
_cell_length_a     4.60510
_cell_length_b     4.60553
_cell_length_c     8.35861
_cell_angle_alpha  90.00304
_cell_angle_beta   105.99018
_cell_angle_gamma  119.99558
_cell_volume       145.55802
_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
  Dy1 Dy 0.24530 0.12281 0.36785 1.00000
  Dy2 Dy 0.75470 0.87719 0.63215 1.00000
  Sc1 Sc 0.74522 0.37276 0.11773 1.00000
  Sc2 Sc 0.25478 0.62724 0.88227 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.51158 0.25554 0.76753 1.00000
  Rh3 Rh 0.48842 0.74446 0.23247 1.00000
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