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K8Cd4Cu

Alexandria ALEX

Alex-ID: agm097987482 · Space group: Imm2 (#44)

Basic Information

Formula
K8Cd4Cu
Alex-ID
agm097987482
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
601.91
ų
Cell a
4.6810
Å
Cell b
14.1601
Å
Cell c
9.8434
Å
α angle
110.37
°
β angle
89.99
°
γ angle
80.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8Cd4Cu
K
8.00 · 61.5%
Cd
4.00 · 30.8%
Cu
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1106
eV/atom
Formation energy
0.0639
eV/atom
Corrected total energy
-15.8410
eV
Raw total energy
-15.8410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1678_spg6

Decomposition

K2Cd3 K Cu

Computed at

2025-06-22 01:01:19

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: agm097987482).

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 agm097987482
data_agm097987482
_cell_length_a     4.68097
_cell_length_b     14.16009
_cell_length_c     9.84335
_cell_angle_alpha  110.36641
_cell_angle_beta   89.98969
_cell_angle_gamma  80.40869
_cell_volume       601.91452
_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 0.88344 0.84918 0.17191 1.00000
  K2 K 0.63445 0.34655 0.17325 1.00000
  K3 K 0.63277 0.35109 0.67578 1.00000
  K4 K 0.88351 0.84908 0.67707 1.00000
  K5 K 0.23707 0.13813 0.31349 1.00000
  K6 K 0.48967 0.63945 0.31998 1.00000
  K7 K 0.48315 0.65164 0.82560 1.00000
  K8 K 0.23705 0.13798 0.82467 1.00000
  Cd1 Cd 0.78593 0.04095 0.02039 1.00000
  Cd2 Cd 0.05853 0.50095 0.99669 1.00000
  Cd3 Cd 0.05879 0.50027 0.50404 1.00000
  Cd4 Cd 0.77974 0.05250 0.52640 1.00000
  Cu1 Cu 0.33589 0.94226 0.97072 1.00000
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