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Dy4SiSb2

Alexandria ALEX

Alex-ID: agm003458069 · Space group: I4_1/amd (#141)

Basic Information

Formula
Dy4SiSb2
Alex-ID
agm003458069
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
412.71
ų
Cell a
8.1225
Å
Cell b
8.1225
Å
Cell c
8.1249
Å
α angle
109.52
°
β angle
109.35
°
γ angle
109.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4SiSb2
Dy
8.00 · 57.1%
Si
2.00 · 14.3%
Sb
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2355
eV/atom
Formation energy
-0.7015
eV/atom
Corrected total energy
-73.9862
eV
Raw total energy
-73.9862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
11.1825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1125_spg15

Decomposition

Dy5(SiSb)2 Dy5Sb3 DySb

Computed at

2022-05-02 13:52:52.971633

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: agm003458069).

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 agm003458069
data_agm003458069
_cell_length_a     8.12253
_cell_length_b     8.12252
_cell_length_c     8.12489
_cell_angle_alpha  109.52393
_cell_angle_beta   109.34836
_cell_angle_gamma  109.52850
_cell_volume       412.71064
_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 0.94065 0.24247 0.30208 1.00000
  Dy2 Dy 0.30932 0.50740 0.19786 1.00000
  Dy3 Dy 0.94039 0.63856 0.69791 1.00000
  Dy4 Dy 0.75793 0.05965 0.69809 1.00000
  Dy5 Dy 0.36157 0.05985 0.30192 1.00000
  Dy6 Dy 0.30953 0.11147 0.80215 1.00000
  Dy7 Dy 0.49192 0.69033 0.80187 1.00000
  Dy8 Dy 0.88845 0.69006 0.19812 1.00000
  Si1 Si 0.24927 0.74927 0.49999 1.00000
  Si2 Si 0.00102 0.00102 0.00001 1.00000
  Sb1 Sb 0.62496 0.37503 0.75002 1.00000
  Sb2 Sb 0.62501 0.87493 0.24998 1.00000
  Sb3 Sb 0.62503 0.37496 0.25003 1.00000
  Sb4 Sb 0.12494 0.37501 0.74997 1.00000
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