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Sm12Dy6Y

Alexandria ALEX

Alex-ID: agm003683992 · Space group: R-3 (#148)

Basic Information

Formula
Sm12Dy6Y
Alex-ID
agm003683992
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
641.20
ų
Cell a
8.6247
Å
Cell b
8.6247
Å
Cell c
8.6247
Å
α angle
88.89
°
β angle
88.89
°
γ angle
88.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm12Dy6Y
Sm
12.00 · 63.2%
Dy
6.00 · 31.6%
Y
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1490
eV/atom
Formation energy
0.1463
eV/atom
Corrected total energy
-87.9884
eV
Raw total energy
-87.9884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.8783
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C12_24_spg148

Decomposition

Sm4DyY Sm3Dy5 Sm

Computed at

2022-04-13 09:01:16.785103

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: agm003683992).

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 agm003683992
data_agm003683992
_cell_length_a     8.62474
_cell_length_b     8.62474
_cell_length_c     8.62474
_cell_angle_alpha  88.88568
_cell_angle_beta   88.88568
_cell_angle_gamma  88.88568
_cell_volume       641.20220
_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 0.77859 0.53834 0.43343 1.00000
  Sm2 Sm 0.43343 0.77859 0.53834 1.00000
  Sm3 Sm 0.53834 0.43343 0.77859 1.00000
  Sm4 Sm 0.22141 0.46166 0.56657 1.00000
  Sm5 Sm 0.56657 0.22141 0.46166 1.00000
  Sm6 Sm 0.46166 0.56657 0.22141 1.00000
  Sm7 Sm 0.01587 0.19692 0.36089 1.00000
  Sm8 Sm 0.80308 0.63911 0.98413 1.00000
  Sm9 Sm 0.63911 0.98413 0.80308 1.00000
  Sm10 Sm 0.98413 0.80308 0.63911 1.00000
  Sm11 Sm 0.19692 0.36089 0.01587 1.00000
  Sm12 Sm 0.36089 0.01587 0.19692 1.00000
  Dy1 Dy 0.73953 0.90288 0.30119 1.00000
  Dy2 Dy 0.69881 0.26047 0.09712 1.00000
  Dy3 Dy 0.09712 0.69881 0.26047 1.00000
  Dy4 Dy 0.26047 0.09712 0.69881 1.00000
  Dy5 Dy 0.30119 0.73953 0.90288 1.00000
  Dy6 Dy 0.90288 0.30119 0.73953 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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