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LiGdSn

Alexandria ALEX

Alex-ID: agm002284792 · Space group: P-62m (#189)

Basic Information

Formula
LiGdSn
Alex-ID
agm002284792
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
218.14
ų
Cell a
4.6515
Å
Cell b
7.3588
Å
Cell c
7.3588
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiGdSn
Gd
3.00 · 33.3%
Sn
3.00 · 33.3%
Li
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.6557
eV/atom
Corrected total energy
-65.8942
eV
Raw total energy
-65.8941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5919
Total magnetisation
21.0032
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

LiGdSn

Computed at

2018-12-21 17:12:15

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: agm002284792).

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 agm002284792
data_agm002284792
_cell_length_a     4.65147
_cell_length_b     7.35881
_cell_length_c     7.35881
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.14061
_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
  Gd1 Gd 0.00000 1.00000 0.56031 1.00000
  Gd2 Gd 0.00000 0.43969 0.43969 1.00000
  Gd3 Gd 0.00000 0.56031 0.00000 1.00000
  Sn1 Sn 0.50000 0.66667 0.33333 1.00000
  Sn2 Sn 0.50000 0.33333 0.66667 1.00000
  Sn3 Sn 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.50000 0.76998 0.76998 1.00000
  Li2 Li 0.50000 0.23002 1.00000 1.00000
  Li3 Li 0.50000 0.00000 0.23002 1.00000
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