Navigation

HEAS Data Platform · Materials Science Database

BaLi2GeS

Alexandria ALEX

Alex-ID: agm001600440 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
BaLi2GeS
Alex-ID
agm001600440
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
132.12
ų
Cell a
4.7618
Å
Cell b
5.8265
Å
Cell c
4.7618
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLi2GeS
S
1.00 · 20.0%
Ge
1.00 · 20.0%
Ba
1.00 · 20.0%
Li
2.00 · 40.0%

Energy & Stability

Energy above hull
0.6165
eV/atom
Formation energy
-0.5739
eV/atom
Corrected total energy
-17.3648
eV
Raw total energy
-16.7013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
4.0932
Total magnetisation
0.4388
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Li8Ge3 BaLiGe2 Li2S BaS

Computed at

2016-09-19 13:21:31

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: agm001600440).

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 agm001600440
data_agm001600440
_cell_length_a     4.76182
_cell_length_b     5.82649
_cell_length_c     4.76182
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       132.11547
_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
  S1 S 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.00000 0.50000 0.00000 1.00000
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
Get direct link