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SmDy5In6

Alexandria ALEX

Alex-ID: agm006115981 · Space group: Cmmm (#65)

Basic Information

Formula
SmDy5In6
Alex-ID
agm006115981
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
321.67
ų
Cell a
5.3390
Å
Cell b
7.5188
Å
Cell c
8.4461
Å
α angle
90.00
°
β angle
71.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy5In6
In
6.00 · 50.0%
Sm
1.00 · 8.3%
Dy
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-0.4544
eV/atom
Corrected total energy
-49.8133
eV
Raw total energy
-49.8133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
5.5647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

SmDy3In4 DyIn

Computed at

2023-08-28 20:23:30.864578

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: agm006115981).

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 agm006115981
data_agm006115981
_cell_length_a     5.33897
_cell_length_b     7.51878
_cell_length_c     8.44607
_cell_angle_alpha  89.99987
_cell_angle_beta   71.57505
_cell_angle_gamma  89.99961
_cell_volume       321.66694
_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
  In1 In 0.83178 0.74731 0.33647 1.00000
  In2 In 0.83176 0.25269 0.33647 1.00000
  In3 In 0.50001 0.25201 0.00000 1.00000
  In4 In 0.49999 0.74799 1.00000 1.00000
  In5 In 0.16824 0.74731 0.66353 1.00000
  In6 In 0.16822 0.25269 0.66353 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.66510 0.50000 0.66980 1.00000
  Dy2 Dy 0.33286 1.00000 0.33428 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.66714 0.00000 0.66572 1.00000
  Dy5 Dy 0.33490 0.50000 0.33020 1.00000
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