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RbCu7H12

Alexandria ALEX

Alex-ID: agm007352811 · Space group: R-3 (#148)

Basic Information

Formula
RbCu7H12
Alex-ID
agm007352811
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
178.59
ų
Cell a
6.0378
Å
Cell b
6.0378
Å
Cell c
6.0378
Å
α angle
107.90
°
β angle
107.90
°
γ angle
107.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCu7H12
Rb
1.00 · 5.0%
Cu
7.00 · 35.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2413
eV/atom
Formation energy
0.1780
eV/atom
Corrected total energy
-65.4043
eV
Raw total energy
-65.4043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1315
eV
DOS at Fermi level
2.5096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

RbH9 CuH4 Cu

Computed at

2024-08-07 17:57:58.482838

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: agm007352811).

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 agm007352811
data_agm007352811
_cell_length_a     6.03781
_cell_length_b     6.03781
_cell_length_c     6.03781
_cell_angle_alpha  107.90450
_cell_angle_beta   107.90450
_cell_angle_gamma  107.90450
_cell_volume       178.59299
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.86999 0.73171 0.38167 1.00000
  Cu2 Cu 0.61833 0.13001 0.26829 1.00000
  Cu3 Cu 0.26829 0.61833 0.13001 1.00000
  Cu4 Cu 0.50000 0.50000 0.50000 1.00000
  Cu5 Cu 0.73171 0.38167 0.86999 1.00000
  Cu6 Cu 0.38167 0.86999 0.73171 1.00000
  Cu7 Cu 0.13001 0.26829 0.61833 1.00000
  H1 H 0.97691 0.63259 0.15525 1.00000
  H2 H 0.84475 0.02309 0.36741 1.00000
  H3 H 0.44876 0.46751 0.19506 1.00000
  H4 H 0.80494 0.55124 0.53249 1.00000
  H5 H 0.36741 0.84475 0.02309 1.00000
  H6 H 0.53249 0.80494 0.55124 1.00000
  H7 H 0.46751 0.19506 0.44876 1.00000
  H8 H 0.63259 0.15525 0.97691 1.00000
  H9 H 0.19506 0.44876 0.46751 1.00000
  H10 H 0.55124 0.53249 0.80494 1.00000
  H11 H 0.15525 0.97691 0.63259 1.00000
  H12 H 0.02309 0.36741 0.84475 1.00000
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