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Li2MgAgH6

Alexandria ALEX

Alex-ID: agm091237214 · Space group: C2/c (#15)

Basic Information

Formula
Li2MgAgH6
Alex-ID
agm091237214
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
180.20
ų
Cell a
5.8334
Å
Cell b
5.8334
Å
Cell c
5.3157
Å
α angle
88.43
°
β angle
91.57
°
γ angle
85.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MgAgH6
Li
4.00 · 20.0%
Mg
2.00 · 10.0%
Ag
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2027
eV/atom
Formation energy
-0.0896
eV/atom
Corrected total energy
-57.2149
eV
Raw total energy
-57.2149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5783
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_503_spg15

Decomposition

MgH6 MgH2 Ag LiH

Computed at

2025-06-11 20:01:58

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: agm091237214).

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 agm091237214
data_agm091237214
_cell_length_a     5.83342
_cell_length_b     5.83342
_cell_length_c     5.31573
_cell_angle_alpha  88.42834
_cell_angle_beta   91.57166
_cell_angle_gamma  85.57226
_cell_volume       180.20067
_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 0.38530 0.79829 0.65794 1.00000
  Li2 Li 0.61470 0.20171 0.34206 1.00000
  Li3 Li 0.79829 0.38530 0.84206 1.00000
  Li4 Li 0.20171 0.61470 0.15794 1.00000
  Mg1 Mg 0.89395 0.89395 0.75000 1.00000
  Mg2 Mg 0.10605 0.10605 0.25000 1.00000
  Ag1 Ag 0.69605 0.69605 0.25000 1.00000
  Ag2 Ag 0.30395 0.30395 0.75000 1.00000
  H1 H 0.82283 0.10850 0.05705 1.00000
  H2 H 0.17717 0.89150 0.94295 1.00000
  H3 H 0.10850 0.82283 0.44295 1.00000
  H4 H 0.89150 0.17717 0.55705 1.00000
  H5 H 0.63427 0.71609 0.92185 1.00000
  H6 H 0.36573 0.28391 0.07815 1.00000
  H7 H 0.71609 0.63427 0.57815 1.00000
  H8 H 0.28391 0.36573 0.42185 1.00000
  H9 H 0.91167 0.47278 0.19821 1.00000
  H10 H 0.08833 0.52722 0.80179 1.00000
  H11 H 0.47278 0.91167 0.30179 1.00000
  H12 H 0.52722 0.08833 0.69821 1.00000
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