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KNaAgH3

Alexandria ALEX

Alex-ID: agm007647544 · Space group: P2_1/m (#11)

Basic Information

Formula
KNaAgH3
Alex-ID
agm007647544
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
202.70
ų
Cell a
3.3768
Å
Cell b
6.3853
Å
Cell c
9.7285
Å
α angle
75.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNaAgH3
K
2.00 · 16.7%
Na
2.00 · 16.7%
Ag
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-0.1315
eV/atom
Corrected total energy
-31.5614
eV
Raw total energy
-31.5614
eV

Electronic Structure

Indirect band gap
2.5605
eV
Direct band gap
2.7845
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_369_spg12

Decomposition

K2AgH3 KH7 NaH Ag

Computed at

2024-04-22 04:44:41.805742

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: agm007647544).

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 agm007647544
data_agm007647544
_cell_length_a     3.37684
_cell_length_b     6.38529
_cell_length_c     9.72848
_cell_angle_alpha  75.08160
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.69609
_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 0.75000 0.29729 0.71162 1.00000
  K2 K 0.25000 0.70271 0.28838 1.00000
  Na1 Na 0.75000 0.69241 0.89320 1.00000
  Na2 Na 0.25000 0.30759 0.10680 1.00000
  Ag1 Ag 0.75000 0.12543 0.38455 1.00000
  Ag2 Ag 0.25000 0.87457 0.61545 1.00000
  H1 H 0.25000 0.94577 0.78538 1.00000
  H2 H 0.75000 0.05423 0.21462 1.00000
  H3 H 0.75000 0.78487 0.54924 1.00000
  H4 H 0.25000 0.21513 0.45076 1.00000
  H5 H 0.25000 0.43911 0.87211 1.00000
  H6 H 0.75000 0.56089 0.12789 1.00000
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