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RbLi2AgH4

Alexandria ALEX

Alex-ID: agm078645975 · Space group: Cmcm (#63)

Basic Information

Formula
RbLi2AgH4
Alex-ID
agm078645975
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
221.79
ų
Cell a
6.3228
Å
Cell b
6.3228
Å
Cell c
10.8874
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLi2AgH4
Rb
2.00 · 12.5%
Li
4.00 · 25.0%
Ag
2.00 · 12.5%
H
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1201
eV/atom
Formation energy
-0.1917
eV/atom
Corrected total energy
-44.2777
eV
Raw total energy
-44.2777
eV

Electronic Structure

Indirect band gap
2.7488
eV
Direct band gap
2.8488
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_340_spg63

Decomposition

Rb2AgH3 Rb2LiAgH6 LiH Ag

Computed at

2025-05-26 22:28:25

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: agm078645975).

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 agm078645975
data_agm078645975
_cell_length_a     6.32280
_cell_length_b     6.32280
_cell_length_c     10.88744
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.36589
_cell_volume       221.78612
_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
  Rb1 Rb 0.91804 0.08196 0.75000 1.00000
  Rb2 Rb 0.08196 0.91804 0.25000 1.00000
  Li1 Li 0.64083 0.35917 0.54601 1.00000
  Li2 Li 0.35917 0.64083 0.45399 1.00000
  Li3 Li 0.35917 0.64083 0.04601 1.00000
  Li4 Li 0.64083 0.35917 0.95399 1.00000
  Ag1 Ag 0.81376 0.18624 0.25000 1.00000
  Ag2 Ag 0.18624 0.81376 0.75000 1.00000
  H1 H 0.74326 0.25674 0.10043 1.00000
  H2 H 0.25674 0.74326 0.89957 1.00000
  H3 H 0.25674 0.74326 0.60043 1.00000
  H4 H 0.74326 0.25674 0.39957 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  H6 H 0.00000 0.00000 0.50000 1.00000
  H7 H 0.60664 0.39336 0.75000 1.00000
  H8 H 0.39336 0.60664 0.25000 1.00000
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