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Li2Y2Sn3

Alexandria ALEX

Alex-ID: agm009304941 · Space group: Cmcm (#63)

Basic Information

Formula
Li2Y2Sn3
Alex-ID
agm009304941
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
328.18
ų
Cell a
10.0877
Å
Cell b
10.0877
Å
Cell c
7.2845
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Y2Sn3
Li
4.00 · 28.6%
Y
4.00 · 28.6%
Sn
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0311
eV/atom
Formation energy
-0.5951
eV/atom
Corrected total energy
-65.8566
eV
Raw total energy
-65.8566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1658
eV
DOS at Fermi level
3.4788
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_44_spg63

Decomposition

Li4Y3Sn4 YSn2

Computed at

2024-05-14 13:00:56.666410

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: agm009304941).

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 agm009304941
data_agm009304941
_cell_length_a     10.08765
_cell_length_b     10.08765
_cell_length_c     7.28449
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.72207
_cell_volume       328.18185
_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 0.69754 0.30246 0.93889 1.00000
  Li2 Li 0.30246 0.69754 0.06111 1.00000
  Li3 Li 0.30246 0.69754 0.43889 1.00000
  Li4 Li 0.69754 0.30246 0.56111 1.00000
  Y1 Y 0.15660 0.84340 0.25000 1.00000
  Y2 Y 0.84340 0.15660 0.75000 1.00000
  Y3 Y 0.94996 0.05004 0.25000 1.00000
  Y4 Y 0.05004 0.94996 0.75000 1.00000
  Sn1 Sn 0.22059 0.77941 0.75000 1.00000
  Sn2 Sn 0.77941 0.22059 0.25000 1.00000
  Sn3 Sn 0.56958 0.43042 0.44948 1.00000
  Sn4 Sn 0.43042 0.56958 0.55052 1.00000
  Sn5 Sn 0.43042 0.56958 0.94948 1.00000
  Sn6 Sn 0.56958 0.43042 0.05052 1.00000
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