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K2Ag2H5

Alexandria ALEX

Alex-ID: agm007017389 · Space group: P2/m (#10)

Basic Information

Formula
K2Ag2H5
Alex-ID
agm007017389
Elements
3
Sites
9
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
129.52
ų
Cell a
3.7436
Å
Cell b
5.7537
Å
Cell c
7.1050
Å
α angle
122.19
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ag2H5
K
2.00 · 22.2%
Ag
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1150
eV/atom
Formation energy
-0.0432
eV/atom
Corrected total energy
-24.4945
eV
Raw total energy
-24.4945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7829
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_593_spg12

Decomposition

K2AgH3 KH7 Ag

Computed at

2025-05-27 17:27:20

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: agm007017389).

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 agm007017389
data_agm007017389
_cell_length_a     3.74360
_cell_length_b     5.75375
_cell_length_c     7.10499
_cell_angle_alpha  122.18917
_cell_angle_beta   90.01206
_cell_angle_gamma  89.99631
_cell_volume       129.51629
_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 0.49998 0.13311 0.76658 1.00000
  K2 K 0.50002 0.86689 0.23342 1.00000
  Ag1 Ag 0.00003 0.36276 0.25845 1.00000
  Ag2 Ag 0.99997 0.63724 0.74155 1.00000
  H1 H 0.50000 0.34880 0.21053 1.00000
  H2 H 0.50000 0.65120 0.78947 1.00000
  H3 H 0.00000 0.26544 0.51778 1.00000
  H4 H 1.00000 0.73456 0.48222 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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