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Rb2CuH5

Alexandria ALEX

Alex-ID: agm006019953 · Space group: I4mm (#107)

Basic Information

Formula
Rb2CuH5
Alex-ID
agm006019953
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
151.94
ų
Cell a
5.9440
Å
Cell b
5.9440
Å
Cell c
6.0131
Å
α angle
60.38
°
β angle
60.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CuH5
Rb
2.00 · 25.0%
Cu
1.00 · 12.5%
H
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
-0.1099
eV/atom
Corrected total energy
-23.1730
eV
Raw total energy
-23.1730
eV

Electronic Structure

Indirect band gap
1.5788
eV
Direct band gap
1.5788
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_680_spg42

Decomposition

RbCuH2 RbH7 RbH

Computed at

2023-07-10 09:45:16.764261

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: agm006019953).

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 agm006019953
data_agm006019953
_cell_length_a     5.94400
_cell_length_b     5.94398
_cell_length_c     6.01314
_cell_angle_alpha  60.37960
_cell_angle_beta   60.38119
_cell_angle_gamma  90.00085
_cell_volume       151.93510
_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 0.25016 0.75015 0.49971 1.00000
  Rb2 Rb 0.75014 0.25014 0.49971 1.00000
  Cu1 Cu 0.02695 0.02695 0.94611 1.00000
  H1 H 0.81401 0.81401 0.01590 1.00000
  H2 H 0.81402 0.17010 0.01589 1.00000
  H3 H 0.17008 0.81400 0.01592 1.00000
  H4 H 0.17008 0.17008 0.01591 1.00000
  H5 H 0.22757 0.22758 0.54485 1.00000
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