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LiGd3

Alexandria ALEX

Alex-ID: agm005495814 · Space group: P6_3/mmc (#194)

Basic Information

Formula
LiGd3
Alex-ID
agm005495814
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
239.75
ų
Cell a
7.0130
Å
Cell b
7.0130
Å
Cell c
5.6290
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiGd3
Li
2.00 · 25.0%
Gd
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1479
eV/atom
Formation energy
0.1479
eV/atom
Corrected total energy
-87.1298
eV
Raw total energy
-87.1298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
16.0886
Total magnetisation
47.2782
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Gd Li

Computed at

2023-03-19 00:57:03.411956

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: agm005495814).

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 agm005495814
data_agm005495814
_cell_length_a     7.01296
_cell_length_b     7.01296
_cell_length_c     5.62896
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       239.75169
_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 0.66667 0.33333 0.25000 1.00000
  Li2 Li 0.33333 0.66667 0.75000 1.00000
  Gd1 Gd 0.83079 0.16921 0.75000 1.00000
  Gd2 Gd 0.33843 0.16921 0.75000 1.00000
  Gd3 Gd 0.83079 0.66157 0.75000 1.00000
  Gd4 Gd 0.16921 0.83079 0.25000 1.00000
  Gd5 Gd 0.66157 0.83079 0.25000 1.00000
  Gd6 Gd 0.16921 0.33843 0.25000 1.00000
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