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K2CuH7

Alexandria ALEX

Alex-ID: agm007299124 · Space group: I4/mmm (#139)

Basic Information

Formula
K2CuH7
Alex-ID
agm007299124
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
128.19
ų
Cell a
5.6125
Å
Cell b
5.6125
Å
Cell c
5.6125
Å
α angle
118.21
°
β angle
118.21
°
γ angle
93.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CuH7
K
2.00 · 20.0%
Cu
1.00 · 10.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.1197
eV/atom
Formation energy
-0.0531
eV/atom
Corrected total energy
-29.5733
eV
Raw total energy
-29.5733
eV

Electronic Structure

Indirect band gap
1.5881
eV
Direct band gap
1.6759
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_21_spg225

Decomposition

KCuH2 KH7 KH

Computed at

2024-02-08 19:36:56

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: agm007299124).

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 agm007299124
data_agm007299124
_cell_length_a     5.61252
_cell_length_b     5.61252
_cell_length_c     5.61252
_cell_angle_alpha  118.20924
_cell_angle_beta   118.20924
_cell_angle_gamma  93.13072
_cell_volume       128.19057
_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 0.75000 0.25000 0.50000 1.00000
  K2 K 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.36313 0.36313 0.00000 1.00000
  H3 H 0.63687 0.63687 0.00000 1.00000
  H4 H 0.81497 0.81497 0.62994 1.00000
  H5 H 0.18503 0.18503 0.37006 1.00000
  H6 H 0.18503 0.81497 0.00000 1.00000
  H7 H 0.81497 0.18503 0.00000 1.00000
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