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Rb5CuH8

Alexandria ALEX

Alex-ID: agm006583359 · Space group: I-4 (#82)

Basic Information

Formula
Rb5CuH8
Alex-ID
agm006583359
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
342.45
ų
Cell a
7.6354
Å
Cell b
7.6354
Å
Cell c
7.6354
Å
α angle
110.30
°
β angle
107.82
°
γ angle
110.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5CuH8
H
8.00 · 57.1%
Cu
1.00 · 7.1%
Rb
5.00 · 35.7%

Energy & Stability

Energy above hull
0.1314
eV/atom
Formation energy
-0.0694
eV/atom
Corrected total energy
-35.8877
eV
Raw total energy
-35.8877
eV

Electronic Structure

Indirect band gap
1.8239
eV
Direct band gap
1.9353
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB5C8_179_spg5

Decomposition

RbCuH2 RbH7 RbH

Computed at

2023-12-27 21:40:13

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: agm006583359).

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 agm006583359
data_agm006583359
_cell_length_a     7.63540
_cell_length_b     7.63539
_cell_length_c     7.63540
_cell_angle_alpha  110.30335
_cell_angle_beta   107.81947
_cell_angle_gamma  110.30336
_cell_volume       342.45457
_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
  H1 H 0.25937 0.68325 0.92362 1.00000
  H2 H 0.07638 0.33575 0.75963 1.00000
  H3 H 0.68532 0.17922 0.28199 1.00000
  H4 H 0.71801 0.40333 0.89723 1.00000
  H5 H 0.49391 0.59667 0.31468 1.00000
  H6 H 0.42389 0.66425 0.74063 1.00000
  H7 H 0.24037 0.31675 0.57611 1.00000
  H8 H 0.10277 0.82078 0.50609 1.00000
  Cu1 Cu 0.25000 0.50000 0.75000 1.00000
  Rb1 Rb 0.05027 0.43089 0.22458 1.00000
  Rb2 Rb 0.77542 0.82570 0.20631 1.00000
  Rb3 Rb 0.79369 0.56911 0.61939 1.00000
  Rb4 Rb 0.50000 0.00000 0.50000 1.00000
  Rb5 Rb 0.38061 0.17430 0.94973 1.00000
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