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Sm6Dy2In

Alexandria ALEX

Alex-ID: agm005682190 · Space group: C2/c (#15)

Basic Information

Formula
Sm6Dy2In
Alex-ID
agm005682190
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
573.57
ų
Cell a
6.2705
Å
Cell b
11.1265
Å
Cell c
11.9084
Å
α angle
46.32
°
β angle
105.28
°
γ angle
106.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Dy2In
Sm
12.00 · 66.7%
Dy
4.00 · 22.2%
In
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-0.0895
eV/atom
Corrected total energy
-82.2468
eV
Raw total energy
-82.2468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
24.7257
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C6_1745_spg2

Decomposition

Sm3Dy5 Sm5DyIn2 Sm

Computed at

2023-07-12 20:05:03.124858

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: agm005682190).

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 agm005682190
data_agm005682190
_cell_length_a     6.27046
_cell_length_b     11.12652
_cell_length_c     11.90839
_cell_angle_alpha  46.31506
_cell_angle_beta   105.28121
_cell_angle_gamma  106.38765
_cell_volume       573.57345
_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 0.72899 0.47084 0.63529 1.00000
  Sm2 Sm 0.74356 0.30966 0.47168 1.00000
  Sm3 Sm 0.27101 0.52915 0.36471 1.00000
  Sm4 Sm 0.25644 0.69034 0.52832 1.00000
  Sm5 Sm 0.82847 0.91033 0.41483 1.00000
  Sm6 Sm 0.50310 0.58964 0.08515 1.00000
  Sm7 Sm 0.17153 0.08967 0.58517 1.00000
  Sm8 Sm 0.49690 0.41036 0.91485 1.00000
  Sm9 Sm 0.03782 0.80963 0.97167 1.00000
  Sm10 Sm 0.37706 0.97082 0.13527 1.00000
  Sm11 Sm 0.96218 0.19037 0.02833 1.00000
  Sm12 Sm 0.62294 0.02918 0.86473 1.00000
  Dy1 Dy 0.60938 0.85817 0.69530 1.00000
  Dy2 Dy 0.94397 0.35815 0.19528 1.00000
  Dy3 Dy 0.39062 0.14183 0.30470 1.00000
  Dy4 Dy 0.05603 0.64185 0.80472 1.00000
  In1 In 0.17033 0.25003 0.75002 1.00000
  In2 In 0.82967 0.74997 0.24998 1.00000
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