Navigation

HEAS Data Platform · Materials Science Database

KCd2CuF8

Alexandria ALEX

Alex-ID: agm004909441 · Space group: P2/m (#10)

Basic Information

Formula
KCd2CuF8
Alex-ID
agm004909441
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
183.81
ų
Cell a
5.0311
Å
Cell b
5.1008
Å
Cell c
7.1637
Å
α angle
89.98
°
β angle
89.99
°
γ angle
88.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCd2CuF8
K
1.00 · 8.3%
Cd
2.00 · 16.7%
Cu
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
-2.2953
eV/atom
Corrected total energy
-46.0177
eV
Raw total energy
-46.0177
eV

Electronic Structure

Indirect band gap
0.2943
eV
Direct band gap
0.4747
eV
DOS at Fermi level
0.7545
Total magnetisation
2.0112
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

KCuF4 CdF2

Computed at

2022-12-20 09:04:56.594446

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: agm004909441).

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 agm004909441
data_agm004909441
_cell_length_a     5.03105
_cell_length_b     5.10083
_cell_length_c     7.16371
_cell_angle_alpha  89.98291
_cell_angle_beta   89.98552
_cell_angle_gamma  88.90648
_cell_volume       183.80551
_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 0.49996 0.49996 0.75665 1.00000
  Cd2 Cd 0.50004 0.50004 0.24335 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  F1 F 0.16543 0.78755 0.19074 1.00000
  F2 F 0.70031 0.74478 0.99997 1.00000
  F3 F 0.83441 0.21232 0.19072 1.00000
  F4 F 0.83457 0.21245 0.80926 1.00000
  F5 F 0.29969 0.25522 0.00003 1.00000
  F6 F 0.16559 0.78768 0.80928 1.00000
  F7 F 0.60643 0.72433 0.49996 1.00000
  F8 F 0.39357 0.27567 0.50004 1.00000
Get direct link