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LiCa4I8

Alexandria ALEX

Alex-ID: agm003671663 · Space group: F-43m (#216)

Basic Information

Formula
LiCa4I8
Alex-ID
agm003671663
Elements
3
Sites
13
Space group
F-43m (#216)
Crystal system
cubic
Volume
519.54
ų
Cell a
9.0235
Å
Cell b
9.0235
Å
Cell c
9.0235
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa4I8
Li
1.00 · 7.7%
Ca
4.00 · 30.8%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
-1.4368
eV/atom
Corrected total energy
-41.0010
eV
Raw total energy
-41.0010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4601
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_112_spg216

Decomposition

Li2Ca CaI2 LiI

Computed at

2022-04-20 22:06:46.225093

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: agm003671663).

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 agm003671663
data_agm003671663
_cell_length_a     9.02354
_cell_length_b     9.02354
_cell_length_c     9.02354
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       519.53623
_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 0.75000 0.75000 0.75000 1.00000
  Ca1 Ca 0.88896 0.37035 0.37035 1.00000
  Ca2 Ca 0.37035 0.88896 0.37035 1.00000
  Ca3 Ca 0.37035 0.37035 0.88896 1.00000
  Ca4 Ca 0.37035 0.37035 0.37035 1.00000
  I1 I 0.62467 0.12511 0.12511 1.00000
  I2 I 0.12511 0.62467 0.12511 1.00000
  I3 I 0.12511 0.12511 0.62467 1.00000
  I4 I 0.12511 0.12511 0.12511 1.00000
  I5 I 0.13318 0.62227 0.62227 1.00000
  I6 I 0.62227 0.13318 0.62227 1.00000
  I7 I 0.62227 0.62227 0.13318 1.00000
  I8 I 0.62227 0.62227 0.62227 1.00000
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