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Li6Ca2In

Alexandria ALEX

Alex-ID: agm005668681 · Space group: P-3m1 (#164)

Basic Information

Formula
Li6Ca2In
Alex-ID
agm005668681
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
215.10
ų
Cell a
5.9876
Å
Cell b
5.9878
Å
Cell c
6.9278
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Ca2In
Li
6.00 · 66.7%
Ca
2.00 · 22.2%
In
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
-0.1038
eV/atom
Corrected total energy
-19.1910
eV
Raw total energy
-19.1910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

LiCa2In Li

Computed at

2023-07-08 12:46:25.316741

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: agm005668681).

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 agm005668681
data_agm005668681
_cell_length_a     5.98758
_cell_length_b     5.98775
_cell_length_c     6.92784
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00168
_cell_angle_gamma  59.99907
_cell_volume       215.09969
_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 0.82872 0.82880 0.65968 1.00000
  Li2 Li 0.34241 0.82879 0.65962 1.00000
  Li3 Li 0.82872 0.34248 0.65968 1.00000
  Li4 Li 0.17128 0.17120 0.34032 1.00000
  Li5 Li 0.65759 0.17121 0.34038 1.00000
  Li6 Li 0.17128 0.65752 0.34032 1.00000
  Ca1 Ca 0.66662 0.66669 0.11760 1.00000
  Ca2 Ca 0.33338 0.33331 0.88240 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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