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Sm12Dy2Y5

Alexandria ALEX

Alex-ID: agm005648086 · Space group: P-1 (#2)

Basic Information

Formula
Sm12Dy2Y5
Alex-ID
agm005648086
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
637.44
ų
Cell a
6.8956
Å
Cell b
9.0592
Å
Cell c
11.9568
Å
α angle
118.03
°
β angle
102.82
°
γ angle
77.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm12Dy2Y5
Sm
12.00 · 63.2%
Dy
2.00 · 10.5%
Y
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1075
eV/atom
Formation energy
0.1032
eV/atom
Corrected total energy
-96.2441
eV
Raw total energy
-96.2441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.3767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_512_spg2

Decomposition

Sm3(DyY2)2 Sm2Y Sm4DyY

Computed at

2023-06-26 17:28:23.935573

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: agm005648086).

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 agm005648086
data_agm005648086
_cell_length_a     6.89563
_cell_length_b     9.05921
_cell_length_c     11.95683
_cell_angle_alpha  118.02704
_cell_angle_beta   102.82211
_cell_angle_gamma  77.51828
_cell_volume       637.44237
_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 0.86001 0.97951 0.72876 1.00000
  Sm2 Sm 0.54321 0.81771 0.39971 1.00000
  Sm3 Sm 0.02389 0.77721 0.39194 1.00000
  Sm4 Sm 0.37017 0.45009 0.22204 1.00000
  Sm5 Sm 0.87238 0.36428 0.20838 1.00000
  Sm6 Sm 0.48871 0.70736 0.08064 1.00000
  Sm7 Sm 0.51129 0.29264 0.91936 1.00000
  Sm8 Sm 0.62983 0.54991 0.77796 1.00000
  Sm9 Sm 0.12762 0.63572 0.79162 1.00000
  Sm10 Sm 0.45679 0.18229 0.60029 1.00000
  Sm11 Sm 0.97611 0.22279 0.60806 1.00000
  Sm12 Sm 0.13999 0.02049 0.27124 1.00000
  Dy1 Dy 0.76440 0.94069 0.99348 1.00000
  Dy2 Dy 0.23560 0.05931 0.00652 1.00000
  Y1 Y 0.74725 0.54870 0.51870 1.00000
  Y2 Y 0.62325 0.12137 0.30764 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Y4 Y 0.37675 0.87863 0.69236 1.00000
  Y5 Y 0.25275 0.45130 0.48130 1.00000
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