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KAgH6

Alexandria ALEX

Alex-ID: agm120797639 · Space group: C2/m (#12)

Basic Information

Formula
KAgH6
Alex-ID
agm120797639
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.12
ų
Cell a
4.2118
Å
Cell b
6.3525
Å
Cell c
6.9463
Å
α angle
56.90
°
β angle
72.36
°
γ angle
70.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAgH6
K
1.00 · 12.5%
Ag
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-0.1104
eV/atom
Corrected total energy
-24.2747
eV
Raw total energy
-24.2747
eV

Electronic Structure

Indirect band gap
3.1383
eV
Direct band gap
3.1383
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_35_spg2

Decomposition

K2AgH3 KH7 Ag

Computed at

2025-06-27 09:36:17

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: agm120797639).

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 agm120797639
data_agm120797639
_cell_length_a     4.21182
_cell_length_b     6.35248
_cell_length_c     6.94628
_cell_angle_alpha  56.89512
_cell_angle_beta   72.35578
_cell_angle_gamma  70.64071
_cell_volume       145.11751
_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 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  H1 H 0.73373 0.71529 0.81598 1.00000
  H2 H 0.26627 0.28471 0.18402 1.00000
  H3 H 0.78958 0.57697 0.84340 1.00000
  H4 H 0.21042 0.42303 0.15660 1.00000
  H5 H 0.04271 0.20558 0.70931 1.00000
  H6 H 0.95729 0.79442 0.29069 1.00000
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