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Sm2(DySc)3

Alexandria ALEX

Alex-ID: agm003328811 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm2(DySc)3
Alex-ID
agm003328811
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
246.61
ų
Cell a
6.1377
Å
Cell b
6.1377
Å
Cell c
8.3484
Å
α angle
68.43
°
β angle
68.43
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2(DySc)3
Sm
2.00 · 25.0%
Dy
3.00 · 37.5%
Sc
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2686
eV/atom
Formation energy
0.2664
eV/atom
Corrected total energy
-40.1215
eV
Raw total energy
-40.1215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
19.3927
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

A2B3C3_159_spg166

Decomposition

Sm3Dy5 Sm Sc

Computed at

2022-01-23 00:06:28.842607

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: agm003328811).

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 agm003328811
data_agm003328811
_cell_length_a     6.13766
_cell_length_b     6.13766
_cell_length_c     8.34845
_cell_angle_alpha  68.43276
_cell_angle_beta   68.43276
_cell_angle_gamma  60.00000
_cell_volume       246.60665
_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 0.20870 0.20870 0.37389 1.00000
  Sm2 Sm 0.79130 0.79130 0.62611 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.92850 0.92850 0.21448 1.00000
  Dy3 Dy 0.07150 0.07150 0.78552 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
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