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Dy4Si2I3

Alexandria ALEX

Alex-ID: agm005692809 · Space group: P-3m1 (#164)

Basic Information

Formula
Dy4Si2I3
Alex-ID
agm005692809
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
287.25
ų
Cell a
4.2116
Å
Cell b
4.2116
Å
Cell c
18.6993
Å
α angle
90.03
°
β angle
89.97
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Si2I3
Dy
4.00 · 44.4%
Si
2.00 · 22.2%
I
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-1.0310
eV/atom
Corrected total energy
-43.1901
eV
Raw total energy
-43.1901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Dy5Si3 Dy4SiI6 DySi

Computed at

2023-06-28 07:04:55.457035

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: agm005692809).

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 agm005692809
data_agm005692809
_cell_length_a     4.21157
_cell_length_b     4.21157
_cell_length_c     18.69926
_cell_angle_alpha  90.03233
_cell_angle_beta   89.96766
_cell_angle_gamma  119.99740
_cell_volume       287.24609
_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 0.33357 0.66643 0.87826 1.00000
  Dy2 Dy 0.99953 0.00046 0.28102 1.00000
  Dy3 Dy 0.00047 0.99954 0.71898 1.00000
  Dy4 Dy 0.66643 0.33357 0.12174 1.00000
  Si1 Si 0.66701 0.33299 0.80281 1.00000
  Si2 Si 0.33299 0.66701 0.19719 1.00000
  I1 I 0.66606 0.33394 0.38839 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
  I3 I 0.33394 0.66606 0.61161 1.00000
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