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LiGaGe

Alexandria ALEX

Alex-ID: agm003091663 · Space group: Imm2 (#44)

Basic Information

Formula
LiGaGe
Alex-ID
agm003091663
Elements
3
Sites
9
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
172.55
ų
Cell a
4.2614
Å
Cell b
13.2422
Å
Cell c
7.5979
Å
α angle
29.37
°
β angle
73.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiGaGe
Ge
3.00 · 33.3%
Ga
3.00 · 33.3%
Li
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1151
eV/atom
Formation energy
-0.1556
eV/atom
Corrected total energy
-30.0817
eV
Raw total energy
-30.0817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0330
eV
DOS at Fermi level
1.8703
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2304_spg44

Decomposition

LiGaGe

Computed at

2015-06-28 04:56:54

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: agm003091663).

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 agm003091663
data_agm003091663
_cell_length_a     4.26139
_cell_length_b     13.24218
_cell_length_c     7.59793
_cell_angle_alpha  29.37426
_cell_angle_beta   73.71407
_cell_angle_gamma  90.00000
_cell_volume       172.54829
_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
  Ge1 Ge 0.24993 0.74993 0.50015 1.00000
  Ge2 Ge 0.28249 0.11496 0.43503 1.00000
  Ge3 Ge 0.28249 0.45001 0.43503 1.00000
  Ga1 Ga 0.51519 0.51519 0.96962 1.00000
  Ga2 Ga 0.02051 0.34337 0.95898 1.00000
  Ga3 Ga 0.02051 0.69765 0.95898 1.00000
  Li1 Li 0.51739 0.18091 0.96522 1.00000
  Li2 Li 0.51739 0.85387 0.96522 1.00000
  Li3 Li 0.03193 0.03193 0.93615 1.00000
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