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Sm6Dy2Cd

Alexandria ALEX

Alex-ID: agm005679899 · Space group: P-1 (#2)

Basic Information

Formula
Sm6Dy2Cd
Alex-ID
agm005679899
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
581.38
ų
Cell a
6.8025
Å
Cell b
12.4585
Å
Cell c
10.1060
Å
α angle
43.53
°
β angle
89.01
°
γ angle
95.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Dy2Cd
Sm
12.00 · 66.7%
Dy
4.00 · 22.2%
Cd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-0.0321
eV/atom
Corrected total energy
-77.5214
eV
Raw total energy
-77.5214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
22.1013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2011_spg2

Decomposition

Sm3Dy5 SmDyCd Sm

Computed at

2023-07-06 22:45:44.833618

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: agm005679899).

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 agm005679899
data_agm005679899
_cell_length_a     6.80246
_cell_length_b     12.45850
_cell_length_c     10.10602
_cell_angle_alpha  43.52699
_cell_angle_beta   89.00805
_cell_angle_gamma  95.91714
_cell_volume       581.38267
_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 0.52324 0.65086 0.59273 1.00000
  Sm2 Sm 0.96809 0.31989 0.36755 1.00000
  Sm3 Sm 0.47676 0.34914 0.40728 1.00000
  Sm4 Sm 0.03191 0.68011 0.63245 1.00000
  Sm5 Sm 0.88134 0.95344 0.18363 1.00000
  Sm6 Sm 0.86755 0.69233 0.95964 1.00000
  Sm7 Sm 0.11866 0.04655 0.81637 1.00000
  Sm8 Sm 0.13245 0.30767 0.04036 1.00000
  Sm9 Sm 0.19703 0.66519 0.27983 1.00000
  Sm10 Sm 0.39936 0.02666 0.14595 1.00000
  Sm11 Sm 0.80297 0.33481 0.72017 1.00000
  Sm12 Sm 0.60064 0.97334 0.85405 1.00000
  Dy1 Dy 0.35667 0.64697 0.93441 1.00000
  Dy2 Dy 0.25736 0.02347 0.50739 1.00000
  Dy3 Dy 0.64333 0.35303 0.06559 1.00000
  Dy4 Dy 0.74264 0.97653 0.49261 1.00000
  Cd1 Cd 0.30378 0.34856 0.70946 1.00000
  Cd2 Cd 0.69622 0.65144 0.29054 1.00000
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