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BaLiInGe2

Alexandria ALEX

Alex-ID: agm005016733 · Space group: I-4m2 (#119)

Basic Information

Formula
BaLiInGe2
Alex-ID
agm005016733
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
125.78
ų
Cell a
4.6792
Å
Cell b
4.6792
Å
Cell c
6.6295
Å
α angle
110.67
°
β angle
110.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiInGe2
Ba
1.00 · 20.0%
Li
1.00 · 20.0%
In
1.00 · 20.0%
Ge
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-0.4319
eV/atom
Corrected total energy
-18.0005
eV
Raw total energy
-18.0004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

BaLi2(InGe)2 BaGe2

Computed at

2022-07-04 12:01:09.382599

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: agm005016733).

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 agm005016733
data_agm005016733
_cell_length_a     4.67920
_cell_length_b     4.67920
_cell_length_c     6.62951
_cell_angle_alpha  110.66521
_cell_angle_beta   110.66521
_cell_angle_gamma  90.00000
_cell_volume       125.78239
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.25000 0.75000 0.50000 1.00000
  In1 In 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.61176 0.61176 0.22352 1.00000
  Ge2 Ge 0.38824 0.38824 0.77648 1.00000
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