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Rb2LiCuH4

Alexandria ALEX

Alex-ID: agm004769718 · Space group: Fddd (#70)

Basic Information

Formula
Rb2LiCuH4
Alex-ID
agm004769718
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
290.31
ų
Cell a
4.7526
Å
Cell b
6.2659
Å
Cell c
10.8005
Å
α angle
85.21
°
β angle
77.29
°
γ angle
67.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2LiCuH4
Rb
4.00 · 25.0%
Li
2.00 · 12.5%
Cu
2.00 · 12.5%
H
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.2681
eV/atom
Corrected total energy
-46.2255
eV
Raw total energy
-46.2255
eV

Electronic Structure

Indirect band gap
2.2334
eV
Direct band gap
2.2334
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_363_spg70

Decomposition

RbH RbCuH2 LiH

Computed at

2022-07-14 08:53:26.821116

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: agm004769718).

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 agm004769718
data_agm004769718
_cell_length_a     4.75260
_cell_length_b     6.26588
_cell_length_c     10.80046
_cell_angle_alpha  85.21364
_cell_angle_beta   77.28989
_cell_angle_gamma  67.71313
_cell_volume       290.30973
_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 0.17345 1.00000 0.65311 1.00000
  Rb2 Rb 0.82655 0.00000 0.34689 1.00000
  Rb3 Rb 0.57655 0.50000 0.84689 1.00000
  Rb4 Rb 0.92345 0.50000 0.15311 1.00000
  Li1 Li 0.75000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.25000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  H1 H 0.32015 0.83445 0.08444 1.00000
  H2 H 0.23904 0.16555 0.91556 1.00000
  H3 H 0.84541 0.83445 0.91556 1.00000
  H4 H 0.59541 0.16555 0.08444 1.00000
  H5 H 0.42985 0.66555 0.41556 1.00000
  H6 H 0.51096 0.33445 0.58444 1.00000
  H7 H 0.90459 0.66555 0.58444 1.00000
  H8 H 0.15459 0.33445 0.41556 1.00000
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