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Dy5Si3H

Alexandria ALEX

Alex-ID: agm006408522 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Dy5Si3H
Alex-ID
agm006408522
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
386.28
ų
Cell a
8.4556
Å
Cell b
8.4556
Å
Cell c
6.2386
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5Si3H
Dy
10.00 · 55.6%
Si
6.00 · 33.3%
H
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.7212
eV/atom
Corrected total energy
-98.0367
eV
Raw total energy
-98.0366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5744
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_260_spg63

Decomposition

Dy10Si6H DySi DyH2

Computed at

2024-03-02 10:28:36.532771

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: agm006408522).

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 agm006408522
data_agm006408522
_cell_length_a     8.45561
_cell_length_b     8.45561
_cell_length_c     6.23859
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       386.28443
_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 0.33333 0.66667 0.00000 1.00000
  Dy2 Dy 0.66667 0.33333 0.50000 1.00000
  Dy3 Dy 0.66667 0.33333 0.00000 1.00000
  Dy4 Dy 0.33333 0.66667 0.50000 1.00000
  Dy5 Dy 0.25027 0.00000 0.25000 1.00000
  Dy6 Dy 0.00000 0.25027 0.25000 1.00000
  Dy7 Dy 0.74973 0.74973 0.25000 1.00000
  Dy8 Dy 0.74973 0.00000 0.75000 1.00000
  Dy9 Dy 0.00000 0.74973 0.75000 1.00000
  Dy10 Dy 0.25027 0.25027 0.75000 1.00000
  Si1 Si 0.61082 0.00000 0.25000 1.00000
  Si2 Si 0.00000 0.61082 0.25000 1.00000
  Si3 Si 0.38918 0.38918 0.25000 1.00000
  Si4 Si 0.38918 0.00000 0.75000 1.00000
  Si5 Si 0.00000 0.38918 0.75000 1.00000
  Si6 Si 0.61082 0.61082 0.75000 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
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