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LiCd4F8

Alexandria ALEX

Alex-ID: agm097292000 · Space group: P3m1 (#156)

Basic Information

Formula
LiCd4F8
Alex-ID
agm097292000
Elements
3
Sites
13
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
221.01
ų
Cell a
7.1439
Å
Cell b
7.1439
Å
Cell c
5.0001
Å
α angle
89.94
°
β angle
90.06
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCd4F8
Li
1.00 · 7.7%
Cd
4.00 · 30.8%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1287
eV/atom
Formation energy
-2.3784
eV/atom
Corrected total energy
-47.8921
eV
Raw total energy
-47.8921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_175_spg12

Decomposition

CdF2 Cd LiF

Computed at

2025-06-16 14:10:09

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: agm097292000).

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 agm097292000
data_agm097292000
_cell_length_a     7.14392
_cell_length_b     7.14392
_cell_length_c     5.00006
_cell_angle_alpha  89.93572
_cell_angle_beta   90.06428
_cell_angle_gamma  119.99233
_cell_volume       221.01002
_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 0.15341 0.84659 0.39969 1.00000
  Cd1 Cd 0.98153 0.01847 0.96904 1.00000
  Cd2 Cd 0.98149 0.50310 0.96949 1.00000
  Cd3 Cd 0.49690 0.01851 0.96949 1.00000
  Cd4 Cd 0.48663 0.51337 0.09092 1.00000
  F1 F 0.87136 0.70562 0.23144 1.00000
  F2 F 0.82014 0.17986 0.19785 1.00000
  F3 F 0.29440 0.70560 0.23165 1.00000
  F4 F 0.29438 0.12864 0.23144 1.00000
  F5 F 0.63961 0.81964 0.81369 1.00000
  F6 F 0.63960 0.36040 0.81381 1.00000
  F7 F 0.15325 0.84675 0.76287 1.00000
  F8 F 0.18036 0.36039 0.81369 1.00000
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