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Dy3Y2Si3

Alexandria ALEX

Alex-ID: agm010093075 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Dy3Y2Si3
Alex-ID
agm010093075
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
394.15
ų
Cell a
8.4463
Å
Cell b
8.4463
Å
Cell c
6.3797
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Y2Si3
Dy
6.00 · 37.5%
Y
4.00 · 25.0%
Si
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.6957
eV/atom
Corrected total energy
-97.1436
eV
Raw total energy
-97.1436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_157_spg193

Decomposition

Dy2(YSi)3 Dy5Si3

Computed at

2024-05-15 14:44:25.749191

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: agm010093075).

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 agm010093075
data_agm010093075
_cell_length_a     8.44629
_cell_length_b     8.44629
_cell_length_c     6.37975
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       394.15408
_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 0.00000 0.75717 0.25000 1.00000
  Dy2 Dy 0.24283 0.24283 0.25000 1.00000
  Dy3 Dy 0.75717 0.00000 0.25000 1.00000
  Dy4 Dy 0.00000 0.24283 0.75000 1.00000
  Dy5 Dy 0.75717 0.75717 0.75000 1.00000
  Dy6 Dy 0.24283 0.00000 0.75000 1.00000
  Y1 Y 0.33333 0.66667 0.00000 1.00000
  Y2 Y 0.66667 0.33333 0.50000 1.00000
  Y3 Y 0.66667 0.33333 0.00000 1.00000
  Y4 Y 0.33333 0.66667 0.50000 1.00000
  Si1 Si 0.00000 0.39445 0.25000 1.00000
  Si2 Si 0.60555 0.60555 0.25000 1.00000
  Si3 Si 0.39445 0.00000 0.25000 1.00000
  Si4 Si 0.00000 0.60555 0.75000 1.00000
  Si5 Si 0.39445 0.39445 0.75000 1.00000
  Si6 Si 0.60555 0.00000 0.75000 1.00000
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