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Sm12Dy5Cd2

Alexandria ALEX

Alex-ID: agm003369656 · Space group: C2/m (#12)

Basic Information

Formula
Sm12Dy5Cd2
Alex-ID
agm003369656
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
610.75
ų
Cell a
9.2432
Å
Cell b
9.0631
Å
Cell c
8.4841
Å
α angle
92.23
°
β angle
90.00
°
γ angle
120.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm12Dy5Cd2
Sm
12.00 · 63.2%
Dy
5.00 · 26.3%
Cd
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1181
eV/atom
Formation energy
0.0489
eV/atom
Corrected total energy
-80.6190
eV
Raw total energy
-80.6190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.3723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Sm3Dy5 SmDyCd Sm

Computed at

2022-02-06 16:41:47.120114

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: agm003369656).

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 agm003369656
data_agm003369656
_cell_length_a     9.24319
_cell_length_b     9.06310
_cell_length_c     8.48408
_cell_angle_alpha  92.23123
_cell_angle_beta   90.00000
_cell_angle_gamma  120.65951
_cell_volume       610.75103
_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 0.91942 0.83885 0.11714 1.00000
  Sm2 Sm 0.03654 0.70395 0.76361 1.00000
  Sm3 Sm 0.66741 0.70395 0.76361 1.00000
  Sm4 Sm 0.17966 0.74807 0.32814 1.00000
  Sm5 Sm 0.56841 0.74807 0.32814 1.00000
  Sm6 Sm 0.44277 0.88555 0.67083 1.00000
  Sm7 Sm 0.55723 0.11445 0.32917 1.00000
  Sm8 Sm 0.82034 0.25193 0.67186 1.00000
  Sm9 Sm 0.43159 0.25193 0.67186 1.00000
  Sm10 Sm 0.96346 0.29605 0.23639 1.00000
  Sm11 Sm 0.33259 0.29605 0.23639 1.00000
  Sm12 Sm 0.08058 0.16115 0.88286 1.00000
  Dy1 Dy 0.23262 0.46524 0.57674 1.00000
  Dy2 Dy 0.30266 0.60531 0.98164 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.69734 0.39469 0.01836 1.00000
  Dy5 Dy 0.76738 0.53476 0.42326 1.00000
  Cd1 Cd 0.67034 0.00000 0.00000 1.00000
  Cd2 Cd 0.32966 1.00000 1.00000 1.00000
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