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Rb4CuH7

Alexandria ALEX

Alex-ID: agm007337767 · Space group: Immm (#71)

Basic Information

Formula
Rb4CuH7
Alex-ID
agm007337767
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
234.61
ų
Cell a
11.3022
Å
Cell b
11.3022
Å
Cell c
11.3022
Å
α angle
159.67
°
β angle
152.08
°
γ angle
34.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4CuH7
Rb
4.00 · 33.3%
Cu
1.00 · 8.3%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1503
eV/atom
Formation energy
-0.0457
eV/atom
Corrected total energy
-31.2574
eV
Raw total energy
-31.2574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1670
eV
DOS at Fermi level
2.7756
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

AB4C7_176_spg71

Decomposition

RbCuH2 RbH7 RbH

Computed at

2024-02-08 11:37:19

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: agm007337767).

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 agm007337767
data_agm007337767
_cell_length_a     11.30217
_cell_length_b     11.30217
_cell_length_c     11.30217
_cell_angle_alpha  159.67214
_cell_angle_beta   152.07977
_cell_angle_gamma  34.78280
_cell_volume       234.60829
_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 0.57705 0.07705 0.50000 1.00000
  Rb2 Rb 0.42295 0.92295 0.50000 1.00000
  Rb3 Rb 0.19716 0.19716 0.00000 1.00000
  Rb4 Rb 0.80284 0.80284 0.00000 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  H1 H 0.92550 0.42550 0.50000 1.00000
  H2 H 0.07450 0.57450 0.50000 1.00000
  H3 H 0.29235 0.50000 0.79235 1.00000
  H4 H 0.70765 0.50000 0.20765 1.00000
  H5 H 0.29174 0.79174 0.50000 1.00000
  H6 H 0.00000 0.00000 0.00000 1.00000
  H7 H 0.70826 0.20826 0.50000 1.00000
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