Navigation

HEAS Data Platform · Materials Science Database

LiThGe

Alexandria ALEX

Alex-ID: agm005589348 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
LiThGe
Alex-ID
agm005589348
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
195.90
ų
Cell a
4.4166
Å
Cell b
4.4164
Å
Cell c
11.5973
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiThGe
Li
3.00 · 33.3%
Th
3.00 · 33.3%
Ge
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.5376
eV/atom
Corrected total energy
-46.6991
eV
Raw total energy
-46.6991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
5.4055
Total magnetisation
0.6421
μB

Additional Information

Prototype ID

ABC_10787_spg187

Decomposition

Li4ThGe2 Th3Ge2

Computed at

2023-06-17 18:19:39.723772

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: agm005589348).

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 agm005589348
data_agm005589348
_cell_length_a     4.41658
_cell_length_b     4.41644
_cell_length_c     11.59731
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00109
_cell_volume       195.90358
_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 0.16133 0.32267 0.16267 1.00000
  Li2 Li 0.16133 0.32267 0.83733 1.00000
  Li3 Li 0.82805 0.65609 0.50000 1.00000
  Th1 Th 0.49467 0.98934 0.00000 1.00000
  Th2 Th 0.49469 0.98937 0.66546 1.00000
  Th3 Th 0.49470 0.98937 0.33454 1.00000
  Ge1 Ge 0.82805 0.65609 0.17543 1.00000
  Ge2 Ge 0.82804 0.65609 0.82457 1.00000
  Ge3 Ge 0.16140 0.32281 0.50000 1.00000
Get direct link