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Li2Ag2H3

Alexandria ALEX

Alex-ID: agm006272189 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ag2H3
Alex-ID
agm006272189
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
71.48
ų
Cell a
5.0798
Å
Cell b
5.0798
Å
Cell c
5.1107
Å
α angle
82.53
°
β angle
82.53
°
γ angle
33.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ag2H3
Li
2.00 · 28.6%
Ag
2.00 · 28.6%
H
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1301
eV/atom
Formation energy
-0.1478
eV/atom
Corrected total energy
-20.2843
eV
Raw total energy
-20.2843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.3876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1637_spg2

Decomposition

LiH9 Ag LiH

Computed at

2024-01-28 23:20:34.180002

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: agm006272189).

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 agm006272189
data_agm006272189
_cell_length_a     5.07985
_cell_length_b     5.07985
_cell_length_c     5.11073
_cell_angle_alpha  82.52792
_cell_angle_beta   82.52792
_cell_angle_gamma  33.16606
_cell_volume       71.48092
_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 0.62111 0.62111 0.13773 1.00000
  Li2 Li 0.37889 0.37889 0.86227 1.00000
  Ag1 Ag 0.88124 0.88124 0.35834 1.00000
  Ag2 Ag 0.11876 0.11876 0.64166 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.74304 0.74304 0.75800 1.00000
  H3 H 0.25696 0.25696 0.24200 1.00000
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