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KCu4H7

Alexandria ALEX

Alex-ID: agm006525439 · Space group: Imm2 (#44)

Basic Information

Formula
KCu4H7
Alex-ID
agm006525439
Elements
3
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
122.67
ų
Cell a
6.9982
Å
Cell b
6.9982
Å
Cell c
6.9982
Å
α angle
150.53
°
β angle
132.92
°
γ angle
56.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCu4H7
K
1.00 · 8.3%
Cu
4.00 · 33.3%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1027
eV/atom
Formation energy
0.0088
eV/atom
Corrected total energy
-40.3143
eV
Raw total energy
-40.3143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0472
eV
DOS at Fermi level
1.9601
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_913_spg44

Decomposition

KH7 Cu

Computed at

2024-08-08 00:17:08.067110

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: agm006525439).

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 agm006525439
data_agm006525439
_cell_length_a     6.99824
_cell_length_b     6.99824
_cell_length_c     6.99824
_cell_angle_alpha  150.53025
_cell_angle_beta   132.91895
_cell_angle_gamma  56.52462
_cell_volume       122.66766
_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 0.16000 0.50000 0.66000 1.00000
  Cu1 Cu 0.55067 0.88506 0.66561 1.00000
  Cu2 Cu 0.55506 0.24953 0.30553 1.00000
  Cu3 Cu 0.05600 0.75047 0.30553 1.00000
  Cu4 Cu 0.78055 0.11494 0.66561 1.00000
  H1 H 0.48627 0.12113 0.36514 1.00000
  H2 H 0.24401 0.87887 0.36514 1.00000
  H3 H 0.59011 0.37507 0.21503 1.00000
  H4 H 0.83996 0.62493 0.21503 1.00000
  H5 H 0.55197 0.76034 0.79162 1.00000
  H6 H 0.03128 0.23966 0.79162 1.00000
  H7 H 0.80896 0.00000 0.80896 1.00000
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