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Li2DySnO4

Alexandria ALEX

Alex-ID: agm002284500 · Space group: Fmm2 (#42)

Basic Information

Formula
Li2DySnO4
Alex-ID
agm002284500
Elements
4
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
97.35
ų
Cell a
4.7596
Å
Cell b
5.4732
Å
Cell c
5.4732
Å
α angle
104.36
°
β angle
115.79
°
γ angle
115.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2DySnO4
Li
2.00 · 25.0%
Sn
1.00 · 12.5%
O
4.00 · 50.0%
Dy
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1922
eV/atom
Formation energy
-2.5097
eV/atom
Corrected total energy
-52.3446
eV
Raw total energy
-49.5354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1703
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

LiDyO2 Li2SnO3 Dy2O3 Sn

Computed at

2018-12-31 16:07:43

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: agm002284500).

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 agm002284500
data_agm002284500
_cell_length_a     4.75962
_cell_length_b     5.47318
_cell_length_c     5.47318
_cell_angle_alpha  104.35706
_cell_angle_beta   115.78668
_cell_angle_gamma  115.78668
_cell_volume       97.34804
_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 0.49785 0.71626 0.21627 1.00000
  Li2 Li 0.49785 0.21627 0.71626 1.00000
  Sn1 Sn 0.99768 0.94555 0.94555 1.00000
  O1 O 0.51904 0.93767 0.93767 1.00000
  O2 O 0.48603 0.42408 0.42408 1.00000
  O3 O 0.00154 0.15565 0.65923 1.00000
  O4 O 0.00154 0.65923 0.15565 1.00000
  Dy1 Dy 0.99833 0.44531 0.44531 1.00000
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