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Li6InC2

Alexandria ALEX

Alex-ID: agm097498403 · Space group: P1 (#1)

Basic Information

Formula
Li6InC2
Alex-ID
agm097498403
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
132.35
ų
Cell a
4.0680
Å
Cell b
4.8027
Å
Cell c
6.8268
Å
α angle
88.97
°
β angle
92.64
°
γ angle
83.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6InC2
Li
6.00 · 66.7%
In
1.00 · 11.1%
C
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1071
eV/atom
Formation energy
-0.0123
eV/atom
Corrected total energy
-32.8115
eV
Raw total energy
-32.8115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3498
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1042_spg12

Decomposition

Li13In3 Li LiC6

Computed at

2025-04-08 13:15:25

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: agm097498403).

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 agm097498403
data_agm097498403
_cell_length_a     4.06802
_cell_length_b     4.80274
_cell_length_c     6.82676
_cell_angle_alpha  88.97026
_cell_angle_beta   92.63759
_cell_angle_gamma  83.53426
_cell_volume       132.35382
_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 0.03339 0.06646 0.03883 1.00000
  Li2 Li 0.59017 0.43105 0.58427 1.00000
  Li3 Li 0.08091 0.53534 0.34853 1.00000
  Li4 Li 0.04947 0.60150 0.79155 1.00000
  Li5 Li 0.55879 0.02425 0.36201 1.00000
  Li6 Li 0.51589 0.00212 0.79592 1.00000
  In1 In 0.55466 0.55322 0.08367 1.00000
  C1 C 0.14339 0.23113 0.58201 1.00000
  C2 C 0.97331 0.05493 0.66321 1.00000
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