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K2AgH3

Alexandria ALEX

Alex-ID: agm003433652 · Space group: Fmmm (#69)

Basic Information

Formula
K2AgH3
Alex-ID
agm003433652
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
278.56
ų
Cell a
6.9261
Å
Cell b
6.9261
Å
Cell c
7.3898
Å
α angle
106.19
°
β angle
106.19
°
γ angle
113.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2AgH3
K
4.00 · 33.3%
Ag
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-0.1724
eV/atom
Corrected total energy
-31.6189
eV
Raw total energy
-31.6189
eV

Electronic Structure

Indirect band gap
1.5700
eV
Direct band gap
1.8549
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_957_spg69

Decomposition

K2AgH3

Computed at

2022-02-13 07:46:55.225906

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: agm003433652).

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 agm003433652
data_agm003433652
_cell_length_a     6.92606
_cell_length_b     6.92606
_cell_length_c     7.38982
_cell_angle_alpha  106.18993
_cell_angle_beta   106.18993
_cell_angle_gamma  113.89216
_cell_volume       278.56477
_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 0.25000 0.75000 0.50000 1.00000
  K2 K 0.73391 0.73391 0.00000 1.00000
  K3 K 0.75000 0.25000 0.50000 1.00000
  K4 K 0.26609 0.26609 1.00000 1.00000
  Ag1 Ag 0.72698 0.72698 0.45396 1.00000
  Ag2 Ag 0.27302 0.27302 0.54604 1.00000
  H1 H 0.51485 0.76582 0.28067 1.00000
  H2 H 0.23418 0.48515 0.71933 1.00000
  H3 H 0.48515 0.23418 0.71933 1.00000
  H4 H 0.76582 0.51485 0.28067 1.00000
  H5 H 0.13564 0.13564 0.27129 1.00000
  H6 H 0.86436 0.86436 0.72871 1.00000
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