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LiY2In3

Alexandria ALEX

Alex-ID: agm020842452 · Space group: Pmm2 (#25)

Basic Information

Formula
LiY2In3
Alex-ID
agm020842452
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
148.70
ų
Cell a
3.5862
Å
Cell b
4.8866
Å
Cell c
8.4851
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiY2In3
Li
1.00 · 16.7%
Y
2.00 · 33.3%
In
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.4117
eV/atom
Corrected total energy
-25.6193
eV
Raw total energy
-25.6193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
4.0383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_129_spg115

Decomposition

Li2In Li2Y5In9 YIn

Computed at

2025-04-13 16:30:43

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: agm020842452).

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 agm020842452
data_agm020842452
_cell_length_a     3.58621
_cell_length_b     4.88661
_cell_length_c     8.48511
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       148.69675
_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 0.32716 1.00000
  Y1 Y 0.00000 0.00000 0.99475 1.00000
  Y2 Y 0.00000 0.50000 0.50678 1.00000
  In1 In 0.50000 0.50000 0.84045 1.00000
  In2 In 0.50000 0.50000 0.18483 1.00000
  In3 In 0.50000 0.00000 0.64602 1.00000
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