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Li2(DySn)5

Alexandria ALEX

Alex-ID: agm003373773 · Space group: C2/m (#12)

Basic Information

Formula
Li2(DySn)5
Alex-ID
agm003373773
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.80
ų
Cell a
4.6971
Å
Cell b
6.3277
Å
Cell c
13.1126
Å
α angle
118.12
°
β angle
90.00
°
γ angle
111.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2(DySn)5
Li
2.00 · 16.7%
Dy
5.00 · 41.7%
Sn
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1933
eV/atom
Formation energy
-0.4964
eV/atom
Corrected total energy
-52.8173
eV
Raw total energy
-52.8173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7413
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C5_48_spg12

Decomposition

DySn LiDySn

Computed at

2022-02-08 19:17:21.705611

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: agm003373773).

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 agm003373773
data_agm003373773
_cell_length_a     4.69714
_cell_length_b     6.32771
_cell_length_c     13.11258
_cell_angle_alpha  118.12476
_cell_angle_beta   90.00000
_cell_angle_gamma  111.78697
_cell_volume       311.79504
_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 0.05419 0.10838 0.78359 1.00000
  Li2 Li 0.94581 0.89162 0.21641 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.65899 0.31797 0.00944 1.00000
  Dy3 Dy 0.67180 0.34360 0.27850 1.00000
  Dy4 Dy 0.32820 0.65640 0.72150 1.00000
  Dy5 Dy 0.34101 0.68203 0.99056 1.00000
  Sn1 Sn 0.15170 0.30340 0.44071 1.00000
  Sn2 Sn 0.67515 0.35030 0.78156 1.00000
  Sn3 Sn 0.32485 0.64970 0.21844 1.00000
  Sn4 Sn 0.84830 0.69660 0.55929 1.00000
  Sn5 Sn 0.00000 0.00000 0.00000 1.00000
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