Navigation

HEAS Data Platform · Materials Science Database

Li2Cd2F5

Alexandria ALEX

Alex-ID: agm003313367 · Space group: Ima2 (#46)

Basic Information

Formula
Li2Cd2F5
Alex-ID
agm003313367
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
234.48
ų
Cell a
5.7518
Å
Cell b
5.5657
Å
Cell c
8.3466
Å
α angle
109.48
°
β angle
110.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cd2F5
Li
4.00 · 22.2%
Cd
4.00 · 22.2%
F
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1447
eV/atom
Formation energy
-2.5169
eV/atom
Corrected total energy
-70.8596
eV
Raw total energy
-70.8596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.1935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

CdF2 Cd LiF

Computed at

2022-01-20 03:17:54.210947

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: agm003313367).

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 agm003313367
data_agm003313367
_cell_length_a     5.75180
_cell_length_b     5.56566
_cell_length_c     8.34655
_cell_angle_alpha  109.47592
_cell_angle_beta   110.15502
_cell_angle_gamma  90.00000
_cell_volume       234.47969
_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 0.00000 0.99588 0.00000 1.00000
  Li2 Li 0.50000 0.49588 0.00000 1.00000
  Li3 Li 0.18501 0.28777 0.50000 1.00000
  Li4 Li 0.81499 0.78777 0.50000 1.00000
  Cd1 Cd 0.13204 0.62722 0.21820 1.00000
  Cd2 Cd 0.86796 0.40902 0.78180 1.00000
  Cd3 Cd 0.58616 0.12722 0.21820 1.00000
  Cd4 Cd 0.41383 0.90902 0.78180 1.00000
  F1 F 0.23690 0.72471 0.95338 1.00000
  F2 F 0.76310 0.77133 0.04662 1.00000
  F3 F 0.21649 0.22471 0.95338 1.00000
  F4 F 0.78352 0.27133 0.04662 1.00000
  F5 F 0.23099 0.08423 0.28465 1.00000
  F6 F 0.76901 0.79957 0.71535 1.00000
  F7 F 0.55367 0.58423 0.28465 1.00000
  F8 F 0.44633 0.29957 0.71535 1.00000
  F9 F 0.12334 0.63626 0.50000 1.00000
  F10 F 0.87666 0.13626 0.50000 1.00000
Get direct link