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LiDy2(YSe2)3

Alexandria ALEX

Alex-ID: agm004599673 · Space group: C2/m (#12)

Basic Information

Formula
LiDy2(YSe2)3
Alex-ID
agm004599673
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.47
ų
Cell a
7.0264
Å
Cell b
7.0264
Å
Cell c
7.0443
Å
α angle
99.62
°
β angle
99.62
°
γ angle
120.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiDy2(YSe2)3
Li
1.00 · 8.3%
Dy
2.00 · 16.7%
Y
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.7560
eV/atom
Corrected total energy
-72.5265
eV
Raw total energy
-72.5265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
5.2338
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

LiDy3Se4 LiY3Se4 DyY4Se5

Computed at

2022-06-27 20:27:06.037532

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: agm004599673).

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 agm004599673
data_agm004599673
_cell_length_a     7.02644
_cell_length_b     7.02644
_cell_length_c     7.04434
_cell_angle_alpha  99.61590
_cell_angle_beta   99.61590
_cell_angle_gamma  120.12077
_cell_volume       283.47432
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.33469 0.66531 0.00000 1.00000
  Dy2 Dy 0.66531 0.33469 0.00000 1.00000
  Y1 Y 0.16743 0.83257 0.50000 1.00000
  Y2 Y 0.83257 0.16743 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.91932 0.59506 0.75631 1.00000
  Se2 Se 0.75839 0.75839 0.24202 1.00000
  Se3 Se 0.08068 0.40494 0.24369 1.00000
  Se4 Se 0.59506 0.91932 0.75631 1.00000
  Se5 Se 0.24161 0.24161 0.75798 1.00000
  Se6 Se 0.40494 0.08068 0.24369 1.00000
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