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Rb2CuH3

Alexandria ALEX

Alex-ID: agm006707244 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Rb2CuH3
Alex-ID
agm006707244
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
269.60
ų
Cell a
6.3394
Å
Cell b
6.3394
Å
Cell c
7.7463
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CuH3
Rb
4.00 · 33.3%
Cu
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
-0.1613
eV/atom
Corrected total energy
-33.5646
eV
Raw total energy
-33.5646
eV

Electronic Structure

Indirect band gap
1.6893
eV
Direct band gap
1.6893
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_153_spg164

Decomposition

RbCuH2 RbH

Computed at

2024-02-24 08:54:44

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: agm006707244).

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 agm006707244
data_agm006707244
_cell_length_a     6.33939
_cell_length_b     6.33939
_cell_length_c     7.74630
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       269.60031
_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 0.50000 1.00000
  Rb2 Rb 0.33333 0.66667 0.74689 1.00000
  Rb3 Rb 0.66667 0.33333 0.25311 1.00000
  Rb4 Rb 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.66667 0.33333 0.74970 1.00000
  Cu2 Cu 0.33333 0.66667 0.25030 1.00000
  H1 H 0.62654 0.81327 0.25058 1.00000
  H2 H 0.18673 0.37346 0.25058 1.00000
  H3 H 0.18673 0.81327 0.25058 1.00000
  H4 H 0.81327 0.62654 0.74942 1.00000
  H5 H 0.37346 0.18673 0.74942 1.00000
  H6 H 0.81327 0.18673 0.74942 1.00000
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