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Li2AgH7

Alexandria ALEX

Alex-ID: agm006200293 · Space group: R-3m (#166)

Basic Information

Formula
Li2AgH7
Alex-ID
agm006200293
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
99.48
ų
Cell a
4.6639
Å
Cell b
4.6647
Å
Cell c
5.9284
Å
α angle
113.18
°
β angle
66.81
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2AgH7
H
7.00 · 70.0%
Ag
1.00 · 10.0%
Li
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4156
eV/atom
Formation energy
0.2103
eV/atom
Corrected total energy
-27.2545
eV
Raw total energy
-27.2545
eV

Electronic Structure

Indirect band gap
0.3707
eV
Direct band gap
0.9389
eV
DOS at Fermi level
0.0105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

LiH9 Ag LiH

Computed at

2023-12-31 14:41:17

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: agm006200293).

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 agm006200293
data_agm006200293
_cell_length_a     4.66391
_cell_length_b     4.66466
_cell_length_c     5.92839
_cell_angle_alpha  113.18071
_cell_angle_beta   66.81232
_cell_angle_gamma  120.00402
_cell_volume       99.48403
_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
  H1 H 0.07574 0.74680 0.18317 1.00000
  H2 H 0.87100 0.96482 0.81017 1.00000
  H3 H 0.36457 0.45854 0.81054 1.00000
  H4 H 0.07597 0.25270 0.18241 1.00000
  H5 H 0.47287 0.85534 0.49707 1.00000
  H6 H 0.58196 0.25284 0.18288 1.00000
  H7 H 0.87070 0.45863 0.81100 1.00000
  Ag1 Ag 0.97331 0.35573 0.99673 1.00000
  Li1 Li 0.36706 0.96183 0.81460 1.00000
  Li2 Li 0.57922 0.75016 0.17959 1.00000
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