Navigation

HEAS Data Platform · Materials Science Database

K2CuH3

Alexandria ALEX

Alex-ID: agm071032500 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
K2CuH3
Alex-ID
agm071032500
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
918.95
ų
Cell a
9.7222
Å
Cell b
9.7222
Å
Cell c
9.7222
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CuH3
K
8.00 · 33.3%
Cu
4.00 · 16.7%
H
12.00 · 50.0%

Energy & Stability

Energy above hull
0.2563
eV/atom
Formation energy
0.0342
eV/atom
Corrected total energy
-63.5122
eV
Raw total energy
-63.5122
eV

Electronic Structure

Indirect band gap
1.2305
eV
Direct band gap
1.2839
eV
DOS at Fermi level
-0.0284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6011_spg212

Decomposition

KCuH2 KH

Computed at

2024-08-06 20:54:06.174662

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: agm071032500).

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 agm071032500
data_agm071032500
_cell_length_a     9.72220
_cell_length_b     9.72220
_cell_length_c     9.72220
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       918.95385
_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 0.02475 0.02475 0.02475 1.00000
  K2 K 0.47525 0.97525 0.52475 1.00000
  K3 K 0.97525 0.52475 0.47525 1.00000
  K4 K 0.52475 0.47525 0.97525 1.00000
  K5 K 0.27475 0.77475 0.72525 1.00000
  K6 K 0.22525 0.22525 0.22525 1.00000
  K7 K 0.77475 0.72525 0.27475 1.00000
  K8 K 0.72525 0.27475 0.77475 1.00000
  Cu1 Cu 0.62500 0.62500 0.62500 1.00000
  Cu2 Cu 0.87500 0.37500 0.12500 1.00000
  Cu3 Cu 0.37500 0.12500 0.87500 1.00000
  Cu4 Cu 0.12500 0.87500 0.37500 1.00000
  H1 H 0.62500 0.50943 0.74057 1.00000
  H2 H 0.87500 0.49057 0.24057 1.00000
  H3 H 0.37500 0.00943 0.75943 1.00000
  H4 H 0.12500 0.99057 0.25943 1.00000
  H5 H 0.74057 0.62500 0.50943 1.00000
  H6 H 0.24057 0.87500 0.49057 1.00000
  H7 H 0.75943 0.37500 0.00943 1.00000
  H8 H 0.25943 0.12500 0.99057 1.00000
  H9 H 0.50943 0.74057 0.62500 1.00000
  H10 H 0.49057 0.24057 0.87500 1.00000
  H11 H 0.00943 0.75943 0.37500 1.00000
  H12 H 0.99057 0.25943 0.12500 1.00000
Get direct link