Navigation

HEAS Data Platform · Materials Science Database

Li2CaCdF6

Alexandria ALEX

Alex-ID: agm004956633 · Space group: R3 (#146)

Basic Information

Formula
Li2CaCdF6
Alex-ID
agm004956633
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
125.04
ų
Cell a
5.4853
Å
Cell b
5.4852
Å
Cell c
5.7505
Å
α angle
61.50
°
β angle
61.51
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CaCdF6
Li
2.00 · 20.0%
Ca
1.00 · 10.0%
Cd
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-3.2494
eV/atom
Corrected total energy
-47.7702
eV
Raw total energy
-47.7702
eV

Electronic Structure

Indirect band gap
4.8267
eV
Direct band gap
4.8805
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

LiF CaF2 CdF2

Computed at

2022-07-25 08:19:24.438048

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: agm004956633).

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 agm004956633
data_agm004956633
_cell_length_a     5.48529
_cell_length_b     5.48519
_cell_length_c     5.75046
_cell_angle_alpha  61.50458
_cell_angle_beta   61.50756
_cell_angle_gamma  59.98959
_cell_volume       125.04407
_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 0.51015 0.51012 0.46948 1.00000
  Li2 Li 0.01246 0.01251 0.96232 1.00000
  Ca1 Ca 0.72749 0.72753 0.81748 1.00000
  Cd1 Cd 0.22698 0.22696 0.31911 1.00000
  F1 F 0.65587 0.29428 0.15657 1.00000
  F2 F 0.29430 0.89341 0.15650 1.00000
  F3 F 0.89334 0.65585 0.15651 1.00000
  F4 F 0.38875 0.79195 0.65908 1.00000
  F5 F 0.79203 0.16025 0.65911 1.00000
  F6 F 0.16023 0.38874 0.65905 1.00000
Get direct link