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RbY(CuH3)2

Alexandria ALEX

Alex-ID: agm007878331 · Space group: C2/c (#15)

Basic Information

Formula
RbY(CuH3)2
Alex-ID
agm007878331
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
258.29
ų
Cell a
6.6043
Å
Cell b
6.6043
Å
Cell c
6.1914
Å
α angle
89.91
°
β angle
89.91
°
γ angle
106.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbY(CuH3)2
Rb
2.00 · 10.0%
Y
2.00 · 10.0%
Cu
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1444
eV/atom
Formation energy
-0.2227
eV/atom
Corrected total energy
-74.8315
eV
Raw total energy
-74.8315
eV

Electronic Structure

Indirect band gap
1.1093
eV
Direct band gap
1.1324
eV
DOS at Fermi level
-0.0118
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_100_spg63

Decomposition

RbH7 YH3 RbCuH2 Cu

Computed at

2024-02-08 09:19:17

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: agm007878331).

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 agm007878331
data_agm007878331
_cell_length_a     6.60433
_cell_length_b     6.60433
_cell_length_c     6.19140
_cell_angle_alpha  89.90706
_cell_angle_beta   89.90706
_cell_angle_gamma  106.96901
_cell_volume       258.29294
_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 0.93263 0.06737 0.75000 1.00000
  Rb2 Rb 0.06737 0.93263 0.25000 1.00000
  Y1 Y 0.38732 0.61268 0.75000 1.00000
  Y2 Y 0.61268 0.38732 0.25000 1.00000
  Cu1 Cu 0.50237 0.80314 0.30297 1.00000
  Cu2 Cu 0.19686 0.49763 0.19703 1.00000
  Cu3 Cu 0.49763 0.19686 0.69703 1.00000
  Cu4 Cu 0.80314 0.50237 0.80297 1.00000
  H1 H 0.05378 0.59473 0.76771 1.00000
  H2 H 0.40527 0.94622 0.73229 1.00000
  H3 H 0.94622 0.40527 0.23229 1.00000
  H4 H 0.59473 0.05378 0.26771 1.00000
  H5 H 0.73028 0.34516 0.57007 1.00000
  H6 H 0.65484 0.26972 0.92993 1.00000
  H7 H 0.26972 0.65484 0.42993 1.00000
  H8 H 0.34516 0.73028 0.07007 1.00000
  H9 H 0.69737 0.65506 0.95121 1.00000
  H10 H 0.34494 0.30263 0.54879 1.00000
  H11 H 0.30263 0.34494 0.04879 1.00000
  H12 H 0.65506 0.69737 0.45121 1.00000
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