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K(CuH3)2

Alexandria ALEX

Alex-ID: agm007662864 · Space group: Amm2 (#38)

Basic Information

Formula
K(CuH3)2
Alex-ID
agm007662864
Elements
3
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
103.87
ų
Cell a
6.3786
Å
Cell b
6.3786
Å
Cell c
3.4681
Å
α angle
90.00
°
β angle
90.00
°
γ angle
132.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(CuH3)2
K
1.00 · 11.1%
Cu
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1818
eV/atom
Formation energy
0.0639
eV/atom
Corrected total energy
-28.2854
eV
Raw total energy
-28.2854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3854_spg2

Decomposition

KCuH2 KH7 Cu

Computed at

2024-02-07 21:47:42

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: agm007662864).

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 agm007662864
data_agm007662864
_cell_length_a     6.37857
_cell_length_b     6.37857
_cell_length_c     3.46805
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  132.59453
_cell_volume       103.87369
_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 0.99121 0.00879 0.00000 1.00000
  Cu1 Cu 0.73065 0.26935 0.50000 1.00000
  Cu2 Cu 0.32931 0.67069 0.50000 1.00000
  H1 H 0.08090 0.76220 0.50000 1.00000
  H2 H 0.23780 0.91910 0.50000 1.00000
  H3 H 0.34429 0.65571 0.00000 1.00000
  H4 H 0.03642 0.34762 0.50000 1.00000
  H5 H 0.59674 0.40326 0.50000 1.00000
  H6 H 0.65238 0.96358 0.50000 1.00000
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