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Li3Dy(YSe2)4

Alexandria ALEX

Alex-ID: agm083661313 · Space group: R-3m (#166)

Basic Information

Formula
Li3Dy(YSe2)4
Alex-ID
agm083661313
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
373.72
ų
Cell a
8.0753
Å
Cell b
8.0753
Å
Cell c
8.0753
Å
α angle
60.16
°
β angle
60.16
°
γ angle
60.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Dy(YSe2)4
Li
3.00 · 18.8%
Dy
1.00 · 6.3%
Y
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-1.7309
eV/atom
Corrected total energy
-91.8164
eV
Raw total energy
-91.8164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

LiDy3Se4 LiY3Se4 LiYSe2

Computed at

2025-02-24 20:20:16

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: agm083661313).

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 agm083661313
data_agm083661313
_cell_length_a     8.07528
_cell_length_b     8.07528
_cell_length_c     8.07528
_cell_angle_alpha  60.16182
_cell_angle_beta   60.16182
_cell_angle_gamma  60.16182
_cell_volume       373.72031
_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
  Li1 Li 0.50000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.74976 0.25755 0.74976 1.00000
  Se2 Se 0.25024 0.74245 0.25024 1.00000
  Se3 Se 0.25755 0.74976 0.74976 1.00000
  Se4 Se 0.74245 0.25024 0.25024 1.00000
  Se5 Se 0.74976 0.74976 0.25755 1.00000
  Se6 Se 0.25024 0.25024 0.74245 1.00000
  Se7 Se 0.25155 0.25155 0.25155 1.00000
  Se8 Se 0.74845 0.74845 0.74845 1.00000
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