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Rb2Cu3H4

Alexandria ALEX

Alex-ID: agm007264083 · Space group: Fmmm (#69)

Basic Information

Formula
Rb2Cu3H4
Alex-ID
agm007264083
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
202.98
ų
Cell a
10.8202
Å
Cell b
10.2638
Å
Cell c
4.8467
Å
α angle
83.21
°
β angle
70.38
°
γ angle
26.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Cu3H4
Rb
2.00 · 22.2%
Cu
3.00 · 33.3%
H
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2441
eV/atom
Formation energy
0.0747
eV/atom
Corrected total energy
-26.7020
eV
Raw total energy
-26.7020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_342_spg69

Decomposition

RbCuH2 Cu

Computed at

2024-02-09 07:44:11

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: agm007264083).

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 agm007264083
data_agm007264083
_cell_length_a     10.82016
_cell_length_b     10.26382
_cell_length_c     4.84671
_cell_angle_alpha  83.21125
_cell_angle_beta   70.37866
_cell_angle_gamma  26.41009
_cell_volume       202.97948
_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 0.63376 0.63376 0.36624 1.00000
  Rb2 Rb 0.36624 0.36624 0.63376 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.89059 0.22399 0.77601 1.00000
  H2 H 0.10941 0.77601 0.22399 1.00000
  H3 H 0.77601 0.10941 0.89059 1.00000
  H4 H 0.22399 0.89059 0.10941 1.00000
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