Navigation

HEAS Data Platform · Materials Science Database

Rb2Li3H7

Alexandria ALEX

Alex-ID: agm101129201 · Space group: P1 (#1)

Basic Information

Formula
Rb2Li3H7
Alex-ID
agm101129201
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
174.02
ų
Cell a
6.2469
Å
Cell b
6.4462
Å
Cell c
5.3931
Å
α angle
74.61
°
β angle
83.50
°
γ angle
56.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Li3H7
Rb
2.00 · 16.7%
Li
3.00 · 25.0%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
-0.2809
eV/atom
Corrected total energy
-33.7255
eV
Raw total energy
-33.7255
eV

Electronic Structure

Indirect band gap
3.4562
eV
Direct band gap
3.7911
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_927_spg1

Decomposition

RbH7 LiH RbH

Computed at

2025-05-18 20:42:01

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: agm101129201).

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 agm101129201
data_agm101129201
_cell_length_a     6.24693
_cell_length_b     6.44618
_cell_length_c     5.39310
_cell_angle_alpha  74.60957
_cell_angle_beta   83.50113
_cell_angle_gamma  56.28791
_cell_volume       174.01731
_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 0.51800 0.66474 0.73368 1.00000
  Rb2 Rb 0.22986 0.21147 0.06952 1.00000
  Li1 Li 0.92751 0.87444 0.00609 1.00000
  Li2 Li 0.73066 0.04039 0.41553 1.00000
  Li3 Li 0.14559 0.57089 0.44672 1.00000
  H1 H 0.90608 0.19307 0.57902 1.00000
  H2 H 0.81752 0.71338 0.28327 1.00000
  H3 H 0.73524 0.19214 0.06377 1.00000
  H4 H 0.39459 0.21416 0.55095 1.00000
  H5 H 0.98518 0.76601 0.70003 1.00000
  H6 H 0.87514 0.30971 0.46927 1.00000
  H7 H 0.23463 0.74960 0.18217 1.00000
Get direct link