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Li2In7Ga2

Alexandria ALEX

Alex-ID: agm005572030 · Space group: C2/m (#12)

Basic Information

Formula
Li2In7Ga2
Alex-ID
agm005572030
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.03
ų
Cell a
5.5239
Å
Cell b
7.6996
Å
Cell c
7.6996
Å
α angle
98.14
°
β angle
110.68
°
γ angle
110.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2In7Ga2
Li
2.00 · 18.2%
In
7.00 · 63.6%
Ga
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1261
eV/atom
Formation energy
0.0077
eV/atom
Corrected total energy
-29.1894
eV
Raw total energy
-29.1894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6891
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_872_spg12

Decomposition

LiIn Li2Ga3 In

Computed at

2023-06-04 17:50:11.797434

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: agm005572030).

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 agm005572030
data_agm005572030
_cell_length_a     5.52386
_cell_length_b     7.69960
_cell_length_c     7.69956
_cell_angle_alpha  98.14156
_cell_angle_beta   110.68237
_cell_angle_gamma  110.68316
_cell_volume       273.02768
_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 0.00000 0.14037 0.85963 1.00000
  Li2 Li 1.00000 0.85963 0.14037 1.00000
  In1 In 0.68345 0.93734 0.41690 1.00000
  In2 In 0.31655 0.58310 0.06266 1.00000
  In3 In 0.31655 0.06266 0.58310 1.00000
  In4 In 0.68345 0.41690 0.93734 1.00000
  In5 In 0.50000 0.00000 0.00000 1.00000
  In6 In 0.53027 0.69991 0.69991 1.00000
  In7 In 0.46973 0.30009 0.30009 1.00000
  Ga1 Ga 0.02784 0.35942 0.35942 1.00000
  Ga2 Ga 0.97216 0.64058 0.64058 1.00000
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