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Dy(YSb)2

Alexandria ALEX

Alex-ID: agm003401902 · Space group: C2/c (#15)

Basic Information

Formula
Dy(YSb)2
Alex-ID
agm003401902
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
311.32
ų
Cell a
7.9883
Å
Cell b
7.9883
Å
Cell c
5.8785
Å
α angle
111.48
°
β angle
111.48
°
γ angle
96.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(YSb)2
Dy
2.00 · 20.0%
Y
4.00 · 40.0%
Sb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3458
eV/atom
Formation energy
-0.6494
eV/atom
Corrected total energy
-58.0435
eV
Raw total energy
-58.0435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.9271
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

AB2C2_1418_spg74

Decomposition

DyY3Sb4 Y5Sb3 Dy2(YSb)3

Computed at

2022-02-12 02:30:44.039241

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: agm003401902).

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 agm003401902
data_agm003401902
_cell_length_a     7.98827
_cell_length_b     7.98827
_cell_length_c     5.87846
_cell_angle_alpha  111.48426
_cell_angle_beta   111.48426
_cell_angle_gamma  96.47480
_cell_volume       311.31758
_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 0.90196 0.59804 0.75000 1.00000
  Dy2 Dy 0.09804 0.40196 0.25000 1.00000
  Y1 Y 0.22231 0.91716 0.53521 1.00000
  Y2 Y 0.41716 0.72231 0.03521 1.00000
  Y3 Y 0.77769 0.08284 0.46479 1.00000
  Y4 Y 0.58284 0.27769 0.96479 1.00000
  Sb1 Sb 0.17256 0.32744 0.75000 1.00000
  Sb2 Sb 0.37055 0.12945 0.25000 1.00000
  Sb3 Sb 0.62945 0.87055 0.75000 1.00000
  Sb4 Sb 0.82744 0.67256 0.25000 1.00000
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