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Dy4Si2Sb

Alexandria ALEX

Alex-ID: agm003458070 · Space group: I4_1/amd (#141)

Basic Information

Formula
Dy4Si2Sb
Alex-ID
agm003458070
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
401.32
ų
Cell a
8.0478
Å
Cell b
8.0478
Å
Cell c
8.0488
Å
α angle
109.48
°
β angle
109.51
°
γ angle
109.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Si2Sb
Dy
8.00 · 57.1%
Si
4.00 · 28.6%
Sb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2211
eV/atom
Formation energy
-0.6258
eV/atom
Corrected total energy
-75.5273
eV
Raw total energy
-75.5273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.3344
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4_191_spg122

Decomposition

Dy5(SiSb)2 Dy5Si3 DySi

Computed at

2022-02-19 20:12:50.956898

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: agm003458070).

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 agm003458070
data_agm003458070
_cell_length_a     8.04784
_cell_length_b     8.04784
_cell_length_c     8.04879
_cell_angle_alpha  109.47932
_cell_angle_beta   109.51043
_cell_angle_gamma  109.41892
_cell_volume       401.32289
_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 0.91669 0.23588 0.31914 1.00000
  Dy2 Dy 0.33322 0.51414 0.18076 1.00000
  Dy3 Dy 0.91674 0.59756 0.68086 1.00000
  Dy4 Dy 0.76412 0.08319 0.68076 1.00000
  Dy5 Dy 0.40244 0.08336 0.31924 1.00000
  Dy6 Dy 0.33338 0.15246 0.81924 1.00000
  Dy7 Dy 0.48587 0.66669 0.81914 1.00000
  Dy8 Dy 0.84754 0.66672 0.18085 1.00000
  Si1 Si 0.62512 0.37501 0.75011 1.00000
  Si2 Si 0.62489 0.87501 0.24989 1.00000
  Si3 Si 0.62499 0.37511 0.25011 1.00000
  Si4 Si 0.12500 0.37488 0.74989 1.00000
  Sb1 Sb 0.25024 0.75024 0.50000 1.00000
  Sb2 Sb 0.99975 0.99975 0.00000 1.00000
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