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Sm7Dy12Cd

Alexandria ALEX

Alex-ID: agm005805829 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Sm7Dy12Cd
Alex-ID
agm005805829
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
665.44
ų
Cell a
8.7311
Å
Cell b
8.7311
Å
Cell c
8.7311
Å
α angle
89.32
°
β angle
89.32
°
γ angle
89.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm7Dy12Cd
Sm
7.00 · 35.0%
Dy
12.00 · 60.0%
Cd
1.00 · 5.0%

Energy & Stability

Energy above hull
0.2298
eV/atom
Formation energy
0.1942
eV/atom
Corrected total energy
-85.3484
eV
Raw total energy
-85.3484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.1121
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

AB7C12_23_spg148

Decomposition

Sm3Dy5 SmDyCd SmDy5

Computed at

2023-07-15 16:16:39.625923

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: agm005805829).

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 agm005805829
data_agm005805829
_cell_length_a     8.73105
_cell_length_b     8.73105
_cell_length_c     8.73105
_cell_angle_alpha  89.32129
_cell_angle_beta   89.32129
_cell_angle_gamma  89.32129
_cell_volume       665.44016
_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 0.21511 0.62154 0.76547 1.00000
  Sm2 Sm 0.37846 0.23453 0.78489 1.00000
  Sm3 Sm 0.23453 0.78489 0.37846 1.00000
  Sm4 Sm 0.50000 0.50000 0.50000 1.00000
  Sm5 Sm 0.76547 0.21511 0.62154 1.00000
  Sm6 Sm 0.62154 0.76547 0.21511 1.00000
  Sm7 Sm 0.78489 0.37846 0.23453 1.00000
  Dy1 Dy 0.00591 0.33206 0.89133 1.00000
  Dy2 Dy 0.66794 0.10867 0.99409 1.00000
  Dy3 Dy 0.46355 0.12273 0.34042 1.00000
  Dy4 Dy 0.87727 0.65958 0.53645 1.00000
  Dy5 Dy 0.10867 0.99409 0.66794 1.00000
  Dy6 Dy 0.65958 0.53645 0.87727 1.00000
  Dy7 Dy 0.34042 0.46355 0.12273 1.00000
  Dy8 Dy 0.89133 0.00591 0.33206 1.00000
  Dy9 Dy 0.12273 0.34042 0.46355 1.00000
  Dy10 Dy 0.53645 0.87727 0.65958 1.00000
  Dy11 Dy 0.33206 0.89133 0.00591 1.00000
  Dy12 Dy 0.99409 0.66794 0.10867 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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