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KCu2AgH6

Alexandria ALEX

Alex-ID: agm095323929 · Space group: P-1 (#2)

Basic Information

Formula
KCu2AgH6
Alex-ID
agm095323929
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
136.15
ų
Cell a
4.5955
Å
Cell b
5.1450
Å
Cell c
6.5778
Å
α angle
62.28
°
β angle
85.86
°
γ angle
81.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCu2AgH6
K
1.00 · 10.0%
Cu
2.00 · 20.0%
Ag
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1223
eV/atom
Formation energy
0.0162
eV/atom
Corrected total energy
-31.5498
eV
Raw total energy
-31.5498
eV

Electronic Structure

Indirect band gap
0.3842
eV
Direct band gap
0.7385
eV
DOS at Fermi level
0.0613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_238_spg12

Decomposition

KCuH2 KH7 Ag Cu

Computed at

2025-05-27 02:52:05

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: agm095323929).

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 agm095323929
data_agm095323929
_cell_length_a     4.59549
_cell_length_b     5.14500
_cell_length_c     6.57780
_cell_angle_alpha  62.28128
_cell_angle_beta   85.86352
_cell_angle_gamma  81.45042
_cell_volume       136.14574
_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 0.00025 0.00032 0.99993 1.00000
  Cu1 Cu 0.76756 0.88603 0.54175 1.00000
  Cu2 Cu 0.23246 0.11380 0.45836 1.00000
  Ag1 Ag 0.49989 0.50009 0.49987 1.00000
  H1 H 0.08740 0.82162 0.65529 1.00000
  H2 H 0.91260 0.17822 0.34486 1.00000
  H3 H 0.47070 0.05922 0.66320 1.00000
  H4 H 0.52939 0.94078 0.33676 1.00000
  H5 H 0.73792 0.53726 0.70990 1.00000
  H6 H 0.26183 0.46266 0.29008 1.00000
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