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K2LiCdF5

Alexandria ALEX

Alex-ID: agm005152019 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2LiCdF5
Alex-ID
agm005152019
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
283.62
ų
Cell a
3.5060
Å
Cell b
7.4372
Å
Cell c
11.1922
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2LiCdF5
K
4.00 · 22.2%
Li
2.00 · 11.1%
Cd
2.00 · 11.1%
F
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-2.8528
eV/atom
Corrected total energy
-75.6401
eV
Raw total energy
-75.6401
eV

Electronic Structure

Indirect band gap
4.1712
eV
Direct band gap
4.1712
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2204
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

K2CdF4 LiF

Computed at

2023-01-25 20:14:03.467485

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: agm005152019).

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 agm005152019
data_agm005152019
_cell_length_a     3.50604
_cell_length_b     7.43723
_cell_length_c     11.19220
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.63342
_cell_volume       283.61619
_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
  K1 K 0.87238 0.74477 0.79901 1.00000
  K2 K 0.10684 0.21368 0.69673 1.00000
  K3 K 0.12762 0.25523 0.29901 1.00000
  K4 K 0.89316 0.78632 0.19673 1.00000
  Li1 Li 0.50475 0.00949 0.96923 1.00000
  Li2 Li 0.49525 0.99051 0.46923 1.00000
  Cd1 Cd 0.79255 0.58509 0.50761 1.00000
  Cd2 Cd 0.20745 0.41491 0.00761 1.00000
  F1 F 0.36602 0.73203 0.00431 1.00000
  F2 F 0.70081 0.40162 0.87738 1.00000
  F3 F 0.50171 0.00343 0.80233 1.00000
  F4 F 0.28832 0.57664 0.64100 1.00000
  F5 F 0.94984 0.89968 0.52637 1.00000
  F6 F 0.63398 0.26797 0.50431 1.00000
  F7 F 0.29919 0.59838 0.37738 1.00000
  F8 F 0.49829 0.99657 0.30233 1.00000
  F9 F 0.71168 0.42336 0.14100 1.00000
  F10 F 0.05016 0.10032 0.02637 1.00000
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