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Sm8DySc3

Alexandria ALEX

Alex-ID: agm006003133 · Space group: Immm (#71)

Basic Information

Formula
Sm8DySc3
Alex-ID
agm006003133
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
411.18
ų
Cell a
8.5380
Å
Cell b
8.5380
Å
Cell c
8.5380
Å
α angle
96.07
°
β angle
101.47
°
γ angle
134.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8DySc3
Sm
8.00 · 66.7%
Dy
1.00 · 8.3%
Sc
3.00 · 25.0%

Energy & Stability

Energy above hull
0.4089
eV/atom
Formation energy
0.4084
eV/atom
Corrected total energy
-56.4858
eV
Raw total energy
-56.4858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
19.1132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_277_spg71

Decomposition

Sm3Dy5 Sm Sc

Computed at

2023-09-12 17:38:50

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: agm006003133).

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 agm006003133
data_agm006003133
_cell_length_a     8.53797
_cell_length_b     8.53797
_cell_length_c     8.53796
_cell_angle_alpha  96.07332
_cell_angle_beta   101.46702
_cell_angle_gamma  134.05872
_cell_volume       411.18097
_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 0.51066 0.22574 0.28489 1.00000
  Sm2 Sm 0.48934 0.77423 0.71508 1.00000
  Sm3 Sm 0.05915 0.77426 0.28492 1.00000
  Sm4 Sm 0.94085 0.22577 0.71511 1.00000
  Sm5 Sm 0.16440 0.25223 0.41665 1.00000
  Sm6 Sm 0.83560 0.25225 0.08783 1.00000
  Sm7 Sm 0.16442 0.74777 0.91217 1.00000
  Sm8 Sm 0.83558 0.74775 0.58335 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.78514 0.28514 1.00000
  Sc2 Sc 0.50000 0.21486 0.71486 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
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