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KCd2FeF8

Alexandria ALEX

Alex-ID: agm004909686 · Space group: P2/m (#10)

Basic Information

Formula
KCd2FeF8
Alex-ID
agm004909686
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
188.95
ų
Cell a
5.0997
Å
Cell b
5.1411
Å
Cell c
7.2081
Å
α angle
89.99
°
β angle
89.99
°
γ angle
88.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCd2FeF8
K
1.00 · 8.3%
Cd
2.00 · 16.7%
Fe
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-2.6719
eV/atom
Corrected total energy
-54.8398
eV
Raw total energy
-52.1068
eV

Electronic Structure

Indirect band gap
3.2522
eV
Direct band gap
3.2637
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0172
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

KFeF4 CdF2

Computed at

2022-12-20 09:11:26.286253

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: agm004909686).

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 agm004909686
data_agm004909686
_cell_length_a     5.09972
_cell_length_b     5.14113
_cell_length_c     7.20814
_cell_angle_alpha  89.98545
_cell_angle_beta   89.98870
_cell_angle_gamma  88.85386
_cell_volume       188.94757
_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 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.49999 0.49999 0.75525 1.00000
  Cd2 Cd 0.50001 0.50001 0.24475 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  F1 F 0.17484 0.79491 0.19183 1.00000
  F2 F 0.70682 0.73491 0.99998 1.00000
  F3 F 0.82503 0.20496 0.19180 1.00000
  F4 F 0.82516 0.20509 0.80817 1.00000
  F5 F 0.29318 0.26509 0.00002 1.00000
  F6 F 0.17497 0.79504 0.80820 1.00000
  F7 F 0.62434 0.71322 0.49995 1.00000
  F8 F 0.37566 0.28678 0.50005 1.00000
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