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Dy6Si2Sn

Alexandria ALEX

Alex-ID: agm005798544 · Space group: Immm (#71)

Basic Information

Formula
Dy6Si2Sn
Alex-ID
agm005798544
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
470.53
ų
Cell a
8.4972
Å
Cell b
8.4972
Å
Cell c
8.4972
Å
α angle
105.54
°
β angle
110.71
°
γ angle
112.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Si2Sn
Dy
12.00 · 66.7%
Si
4.00 · 22.2%
Sn
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-0.6003
eV/atom
Corrected total energy
-95.7480
eV
Raw total energy
-95.7480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
12.2925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Dy5Si3 Dy5Sn3 Dy

Computed at

2023-07-09 13:39:04.028930

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: agm005798544).

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 agm005798544
data_agm005798544
_cell_length_a     8.49716
_cell_length_b     8.49716
_cell_length_c     8.49716
_cell_angle_alpha  105.53574
_cell_angle_beta   110.71431
_cell_angle_gamma  112.23784
_cell_volume       470.53479
_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
  Dy1 Dy 0.53654 0.72225 0.81429 1.00000
  Dy2 Dy 0.46346 0.27775 0.18571 1.00000
  Dy3 Dy 0.09204 0.27775 0.81429 1.00000
  Dy4 Dy 0.90796 0.72225 0.18571 1.00000
  Dy5 Dy 0.79393 0.75971 0.55363 1.00000
  Dy6 Dy 0.20607 0.24029 0.44637 1.00000
  Dy7 Dy 0.20607 0.75971 0.96578 1.00000
  Dy8 Dy 0.79393 0.24029 0.03422 1.00000
  Dy9 Dy 0.70427 0.38372 0.67945 1.00000
  Dy10 Dy 0.29573 0.61628 0.32055 1.00000
  Dy11 Dy 0.29573 0.97517 0.67945 1.00000
  Dy12 Dy 0.70427 0.02483 0.32055 1.00000
  Si1 Si 0.50000 0.38462 0.88462 1.00000
  Si2 Si 0.50000 0.61538 0.11538 1.00000
  Si3 Si 0.62827 0.00000 0.62827 1.00000
  Si4 Si 0.37173 1.00000 0.37173 1.00000
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
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