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Li4DySi2

Alexandria ALEX

Alex-ID: agm039799753 · Space group: R-3m (#166)

Basic Information

Formula
Li4DySi2
Alex-ID
agm039799753
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
123.52
ų
Cell a
7.8669
Å
Cell b
7.8669
Å
Cell c
7.8669
Å
α angle
32.29
°
β angle
32.29
°
γ angle
32.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4DySi2
Li
4.00 · 57.1%
Dy
1.00 · 14.3%
Si
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
-0.3529
eV/atom
Corrected total energy
-25.5751
eV
Raw total energy
-25.5751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_27_spg166

Decomposition

Li8Dy7Si10 LiDySi Li17Si4

Computed at

2025-05-19 10:48:32

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: agm039799753).

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 agm039799753
data_agm039799753
_cell_length_a     7.86688
_cell_length_b     7.86688
_cell_length_c     7.86688
_cell_angle_alpha  32.29278
_cell_angle_beta   32.29278
_cell_angle_gamma  32.29278
_cell_volume       123.52253
_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 0.13805 0.13805 0.13805 1.00000
  Li2 Li 0.86195 0.86195 0.86195 1.00000
  Li3 Li 0.42521 0.42521 0.42521 1.00000
  Li4 Li 0.57479 0.57479 0.57479 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.25885 0.25885 0.25885 1.00000
  Si2 Si 0.74115 0.74115 0.74115 1.00000
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