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Li2CdFeF6

Alexandria ALEX

Alex-ID: agm004956635 · Space group: P1 (#1)

Basic Information

Formula
Li2CdFeF6
Alex-ID
agm004956635
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
120.05
ų
Cell a
5.3777
Å
Cell b
5.3246
Å
Cell c
5.7884
Å
α angle
61.56
°
β angle
61.60
°
γ angle
60.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CdFeF6
Li
2.00 · 20.0%
Cd
1.00 · 10.0%
Fe
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-2.8146
eV/atom
Corrected total energy
-49.8832
eV
Raw total energy
-47.1502
eV

Electronic Structure

Indirect band gap
2.2146
eV
Direct band gap
2.2187
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

CdF2 LiF FeF2

Computed at

2022-07-25 08:27:49.725064

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: agm004956635).

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 agm004956635
data_agm004956635
_cell_length_a     5.37773
_cell_length_b     5.32457
_cell_length_c     5.78837
_cell_angle_alpha  61.56472
_cell_angle_beta   61.60210
_cell_angle_gamma  60.13001
_cell_volume       120.04906
_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 0.53068 0.51788 0.42202 1.00000
  Li2 Li 0.00645 0.02271 0.94038 1.00000
  Cd1 Cd 0.80931 0.80644 0.57236 1.00000
  Fe1 Fe 0.31623 0.31336 0.05224 1.00000
  F1 F 0.61041 0.23794 0.24495 1.00000
  F2 F 0.24801 0.90972 0.25284 1.00000
  F3 F 0.90638 0.61368 0.24478 1.00000
  F4 F 0.37448 0.72277 0.77307 1.00000
  F5 F 0.72738 0.13869 0.75215 1.00000
  F6 F 0.13228 0.37841 0.76040 1.00000
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