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Dy2Si2I

Alexandria ALEX

Alex-ID: agm003404402 · Space group: C2/c (#15)

Basic Information

Formula
Dy2Si2I
Alex-ID
agm003404402
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
289.88
ų
Cell a
5.1426
Å
Cell b
7.3211
Å
Cell c
8.4135
Å
α angle
105.24
°
β angle
107.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Si2I
Dy
4.00 · 40.0%
Si
4.00 · 40.0%
I
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3429
eV/atom
Formation energy
-0.6023
eV/atom
Corrected total energy
-49.2308
eV
Raw total energy
-49.2308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_127_spg15

Decomposition

Dy10Si17 DySi DyI3

Computed at

2022-02-11 22:52:31.319869

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: agm003404402).

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 agm003404402
data_agm003404402
_cell_length_a     5.14259
_cell_length_b     7.32106
_cell_length_c     8.41355
_cell_angle_alpha  105.24196
_cell_angle_beta   107.79509
_cell_angle_gamma  90.00000
_cell_volume       289.88355
_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 0.77370 0.13969 0.31960 1.00000
  Dy2 Dy 0.54590 0.63969 0.31960 1.00000
  Dy3 Dy 0.22630 0.86031 0.68040 1.00000
  Dy4 Dy 0.45410 0.36031 0.68040 1.00000
  Si1 Si 0.89519 0.50019 0.60201 1.00000
  Si2 Si 0.29318 0.99981 0.39799 1.00000
  Si3 Si 0.10481 0.49981 0.39799 1.00000
  Si4 Si 0.70682 0.00019 0.60201 1.00000
  I1 I 0.66505 0.75000 0.00000 1.00000
  I2 I 0.33495 0.25000 1.00000 1.00000
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