Navigation

HEAS Data Platform · Materials Science Database

LiYGe

Alexandria ALEX

Alex-ID: agm003091981 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
LiYGe
Alex-ID
agm003091981
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
147.42
ų
Cell a
16.6375
Å
Cell b
7.5558
Å
Cell c
7.5558
Å
α angle
150.79
°
β angle
156.56
°
γ angle
23.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiYGe
Y
2.00 · 33.3%
Ge
2.00 · 33.3%
Li
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4827
eV/atom
Formation energy
-0.2519
eV/atom
Corrected total energy
-27.5000
eV
Raw total energy
-27.5000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0788
eV
DOS at Fermi level
3.4037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

LiYGe

Computed at

2015-06-15 22:12:46

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: agm003091981).

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 agm003091981
data_agm003091981
_cell_length_a     16.63750
_cell_length_b     7.55581
_cell_length_c     7.55581
_cell_angle_alpha  150.78863
_cell_angle_beta   156.55535
_cell_angle_gamma  23.44465
_cell_volume       147.42041
_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
  Y1 Y 0.03622 0.96034 0.03966 1.00000
  Y2 Y 0.92769 0.78854 0.21146 1.00000
  Ge1 Ge 0.40763 0.39754 0.60246 1.00000
  Ge2 Ge 0.08335 0.26105 0.73895 1.00000
  Li1 Li 0.44843 0.71208 0.28792 1.00000
  Li2 Li 0.56988 0.84276 0.15724 1.00000
Get direct link