Navigation

HEAS Data Platform · Materials Science Database

LiAgH3

Alexandria ALEX

Alex-ID: agm095089322 · Space group: C2/c (#15)

Basic Information

Formula
LiAgH3
Alex-ID
agm095089322
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
210.00
ų
Cell a
6.2256
Å
Cell b
6.2256
Å
Cell c
5.6031
Å
α angle
87.30
°
β angle
92.70
°
γ angle
75.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAgH3
Li
4.00 · 20.0%
Ag
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1216
eV/atom
Formation energy
-0.0810
eV/atom
Corrected total energy
-59.5568
eV
Raw total energy
-59.5568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1162
eV
DOS at Fermi level
2.4154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2754_spg15

Decomposition

LiH9 Ag LiH

Computed at

2025-05-28 00:49:04

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: agm095089322).

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 agm095089322
data_agm095089322
_cell_length_a     6.22560
_cell_length_b     6.22560
_cell_length_c     5.60305
_cell_angle_alpha  87.30029
_cell_angle_beta   92.69971
_cell_angle_gamma  75.89628
_cell_volume       209.99866
_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
  Li1 Li 0.95237 0.95691 0.75050 1.00000
  Li2 Li 0.04309 0.04763 0.25050 1.00000
  Li3 Li 0.74986 0.75630 0.24947 1.00000
  Li4 Li 0.24370 0.25014 0.74947 1.00000
  Ag1 Ag 0.68773 0.38162 0.90592 1.00000
  Ag2 Ag 0.30753 0.62284 0.09467 1.00000
  Ag3 Ag 0.37716 0.69247 0.59467 1.00000
  Ag4 Ag 0.61838 0.31227 0.40592 1.00000
  H1 H 0.78204 0.02519 0.41540 1.00000
  H2 H 0.21336 0.97955 0.58534 1.00000
  H3 H 0.02045 0.78664 0.08534 1.00000
  H4 H 0.97481 0.21796 0.91540 1.00000
  H5 H 0.64360 0.99891 0.89038 1.00000
  H6 H 0.35196 0.00517 0.10984 1.00000
  H7 H 0.99483 0.64804 0.60984 1.00000
  H8 H 0.00109 0.35640 0.39038 1.00000
  H9 H 0.62689 0.88069 0.86791 1.00000
  H10 H 0.36890 0.12334 0.13207 1.00000
  H11 H 0.87666 0.63110 0.63207 1.00000
  H12 H 0.11931 0.37311 0.36791 1.00000
Get direct link