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Sm2Dy8Sc3

Alexandria ALEX

Alex-ID: agm005606266 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Dy8Sc3
Alex-ID
agm005606266
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.97
ų
Cell a
5.9324
Å
Cell b
8.6436
Å
Cell c
8.6436
Å
α angle
80.80
°
β angle
71.79
°
γ angle
71.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy8Sc3
Sm
2.00 · 15.4%
Dy
8.00 · 61.5%
Sc
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1939
eV/atom
Formation energy
0.1904
eV/atom
Corrected total energy
-62.7959
eV
Raw total energy
-62.7959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7723
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A2B3C8_237_spg12

Decomposition

Sm3Dy5 SmDy5 Sc

Computed at

2023-06-16 09:04:38.229352

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: agm005606266).

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 agm005606266
data_agm005606266
_cell_length_a     5.93239
_cell_length_b     8.64363
_cell_length_c     8.64363
_cell_angle_alpha  80.79918
_cell_angle_beta   71.78591
_cell_angle_gamma  71.78589
_cell_volume       398.96879
_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 0.34163 0.31935 0.31935 1.00000
  Sm2 Sm 0.65837 0.68065 0.68065 1.00000
  Dy1 Dy 0.22512 0.58647 0.58647 1.00000
  Dy2 Dy 0.77488 0.41353 0.41353 1.00000
  Dy3 Dy 0.88726 0.13611 0.13611 1.00000
  Dy4 Dy 0.11274 0.86389 0.86389 1.00000
  Dy5 Dy 0.64881 0.61169 0.07795 1.00000
  Dy6 Dy 0.64881 0.07795 0.61169 1.00000
  Dy7 Dy 0.35119 0.92205 0.38831 1.00000
  Dy8 Dy 0.35119 0.38831 0.92205 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.26416 0.73584 1.00000
  Sc3 Sc 1.00000 0.73584 0.26416 1.00000
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