Navigation

HEAS Data Platform · Materials Science Database

Dy3SiI3

Alexandria ALEX

Alex-ID: agm045966469 · Space group: I4_132 (#214)

Alexandria Database API

Basic Information

Formula
Dy3SiI3
Alex-ID
agm045966469
Elements
3
Sites
28
Space group
I4_132 (#214)
Crystal system
cubic
Volume
884.10
ų
Cell a
10.4723
Å
Cell b
10.4723
Å
Cell c
10.4723
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3SiI3
Dy
12.00 · 42.9%
Si
4.00 · 14.3%
I
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.1112
eV/atom
Corrected total energy
-126.6515
eV
Raw total energy
-126.6515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_79_spg214

Decomposition

Dy5Si3 Dy4SiI6 Dy

Computed at

2025-01-07 01:23:02

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: agm045966469).

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 agm045966469
data_agm045966469
_cell_length_a     10.47230
_cell_length_b     10.47230
_cell_length_c     10.47230
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       884.10496
_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 0.01904 0.48096 0.75000 1.00000
  Dy2 Dy 0.48096 0.23096 0.46192 1.00000
  Dy3 Dy 0.26904 0.01904 0.03808 1.00000
  Dy4 Dy 0.23096 0.26904 0.75000 1.00000
  Dy5 Dy 0.23096 0.46192 0.48096 1.00000
  Dy6 Dy 0.48096 0.75000 0.01904 1.00000
  Dy7 Dy 0.26904 0.75000 0.23096 1.00000
  Dy8 Dy 0.01904 0.03808 0.26904 1.00000
  Dy9 Dy 0.75000 0.23096 0.26904 1.00000
  Dy10 Dy 0.03808 0.26904 0.01904 1.00000
  Dy11 Dy 0.46192 0.48096 0.23096 1.00000
  Dy12 Dy 0.75000 0.01904 0.48096 1.00000
  Si1 Si 0.00000 0.25000 0.50000 1.00000
  Si2 Si 0.50000 0.00000 0.25000 1.00000
  Si3 Si 0.25000 0.25000 0.25000 1.00000
  Si4 Si 0.25000 0.50000 0.00000 1.00000
  I1 I 0.74343 0.99343 0.98685 1.00000
  I2 I 0.75657 0.74343 0.25000 1.00000
  I3 I 0.99343 0.50657 0.25000 1.00000
  I4 I 0.50657 0.75657 0.51315 1.00000
  I5 I 0.74343 0.25000 0.75657 1.00000
  I6 I 0.99343 0.98685 0.74343 1.00000
  I7 I 0.75657 0.51315 0.50657 1.00000
  I8 I 0.50657 0.25000 0.99343 1.00000
  I9 I 0.51315 0.50657 0.75657 1.00000
  I10 I 0.25000 0.99343 0.50657 1.00000
  I11 I 0.25000 0.75657 0.74343 1.00000
  I12 I 0.98685 0.74343 0.99343 1.00000
Get direct link