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LiDy2(YTe2)3

Alexandria ALEX

Alex-ID: agm004600907 · Space group: C2/m (#12)

Basic Information

Formula
LiDy2(YTe2)3
Alex-ID
agm004600907
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.68
ų
Cell a
4.3405
Å
Cell b
8.6877
Å
Cell c
9.7206
Å
α angle
102.98
°
β angle
102.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiDy2(YTe2)3
Li
1.00 · 8.3%
Dy
2.00 · 16.7%
Y
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-1.3189
eV/atom
Corrected total energy
-65.1872
eV
Raw total energy
-65.1872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0717
eV
DOS at Fermi level
4.1932
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Dy5Te6 Dy2(YTe2)3 Li2Te YTe

Computed at

2022-06-27 20:44:03.274980

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: agm004600907).

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 agm004600907
data_agm004600907
_cell_length_a     4.34046
_cell_length_b     8.68768
_cell_length_c     9.72059
_cell_angle_alpha  102.97836
_cell_angle_beta   102.90063
_cell_angle_gamma  90.00000
_cell_volume       347.68406
_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 0.00000 1.00000
  Dy1 Dy 0.83104 0.66071 0.66208 1.00000
  Dy2 Dy 0.16896 0.33929 0.33792 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.83108 0.16921 0.66217 1.00000
  Y3 Y 0.16892 0.83079 0.33783 1.00000
  Te1 Te 0.33835 0.91883 0.67669 1.00000
  Te2 Te 0.66536 0.58343 0.33073 1.00000
  Te3 Te 0.66165 0.08117 0.32331 1.00000
  Te4 Te 0.00040 0.24116 0.00080 1.00000
  Te5 Te 0.99960 0.75884 0.99920 1.00000
  Te6 Te 0.33464 0.41657 0.66927 1.00000
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