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K4CuH6

Alexandria ALEX

Alex-ID: agm006514535 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
K4CuH6
Alex-ID
agm006514535
Elements
3
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
388.99
ų
Cell a
7.3014
Å
Cell b
7.3014
Å
Cell c
7.3014
Å
α angle
88.80
°
β angle
88.80
°
γ angle
88.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4CuH6
K
8.00 · 36.4%
Cu
2.00 · 9.1%
H
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1589
eV/atom
Formation energy
-0.0683
eV/atom
Corrected total energy
-57.5167
eV
Raw total energy
-57.5167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0903
Total magnetisation
2.0793
μB

Additional Information

Prototype ID

AB4C6_177_spg128

Decomposition

KCuH2 KH7 KH

Computed at

2024-01-29 02:43:29.887982

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: agm006514535).

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 agm006514535
data_agm006514535
_cell_length_a     7.30138
_cell_length_b     7.30138
_cell_length_c     7.30138
_cell_angle_alpha  88.80292
_cell_angle_beta   88.80292
_cell_angle_gamma  88.80292
_cell_volume       388.98622
_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 0.13027 0.75000 0.36973 1.00000
  K2 K 0.63027 0.86973 0.25000 1.00000
  K3 K 0.25000 0.63027 0.86973 1.00000
  K4 K 0.25000 0.25000 0.25000 1.00000
  K5 K 0.75000 0.75000 0.75000 1.00000
  K6 K 0.75000 0.36973 0.13027 1.00000
  K7 K 0.36973 0.13027 0.75000 1.00000
  K8 K 0.86973 0.25000 0.63027 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  H1 H 0.73892 0.55788 0.44859 1.00000
  H2 H 0.44212 0.55141 0.26108 1.00000
  H3 H 0.94212 0.76108 0.05141 1.00000
  H4 H 0.55141 0.26108 0.44212 1.00000
  H5 H 0.94859 0.05788 0.23892 1.00000
  H6 H 0.23892 0.94859 0.05788 1.00000
  H7 H 0.76108 0.05141 0.94212 1.00000
  H8 H 0.05141 0.94212 0.76108 1.00000
  H9 H 0.44859 0.73892 0.55788 1.00000
  H10 H 0.05788 0.23892 0.94859 1.00000
  H11 H 0.55788 0.44859 0.73892 1.00000
  H12 H 0.26108 0.44212 0.55141 1.00000
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