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Li2CdPbF6

Alexandria ALEX

Alex-ID: agm004956632 · Space group: R3 (#146)

Basic Information

Formula
Li2CdPbF6
Alex-ID
agm004956632
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
129.26
ų
Cell a
5.5937
Å
Cell b
5.5931
Å
Cell c
5.7619
Å
α angle
60.95
°
β angle
60.95
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CdPbF6
Li
2.00 · 20.0%
Cd
1.00 · 10.0%
Pb
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-2.7908
eV/atom
Corrected total energy
-44.8905
eV
Raw total energy
-44.8905
eV

Electronic Structure

Indirect band gap
4.0214
eV
Direct band gap
4.2172
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

CdF2 LiF PbF2

Computed at

2022-07-25 08:08:31.583892

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: agm004956632).

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 agm004956632
data_agm004956632
_cell_length_a     5.59367
_cell_length_b     5.59308
_cell_length_c     5.76192
_cell_angle_alpha  60.94609
_cell_angle_beta   60.94572
_cell_angle_gamma  59.99857
_cell_volume       129.25832
_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 0.51859 0.51869 0.44388 1.00000
  Li2 Li 0.01990 0.01993 0.93980 1.00000
  Cd1 Cd 0.30322 0.30318 0.09037 1.00000
  Pb1 Pb 0.79117 0.79115 0.62642 1.00000
  F1 F 0.64471 0.24392 0.23560 1.00000
  F2 F 0.24395 0.87579 0.23575 1.00000
  F3 F 0.87596 0.64483 0.23567 1.00000
  F4 F 0.33021 0.74361 0.73585 1.00000
  F5 F 0.74362 0.19034 0.73587 1.00000
  F6 F 0.19028 0.33015 0.73599 1.00000
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