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RbZr(CuH2)4

Alexandria ALEX

Alex-ID: agm006933261 · Space group: Cm (#8)

Basic Information

Formula
RbZr(CuH2)4
Alex-ID
agm006933261
Elements
4
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
167.19
ų
Cell a
5.8044
Å
Cell b
5.8044
Å
Cell c
6.5079
Å
α angle
71.44
°
β angle
108.56
°
γ angle
125.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbZr(CuH2)4
Rb
1.00 · 7.1%
Zr
1.00 · 7.1%
Cu
4.00 · 28.6%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1543
eV/atom
Formation energy
-0.0596
eV/atom
Corrected total energy
-52.9080
eV
Raw total energy
-52.9080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_124_spg160

Decomposition

RbH7 RbCuH2 ZrH2 Cu

Computed at

2025-05-27 07:23:10

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: agm006933261).

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 agm006933261
data_agm006933261
_cell_length_a     5.80437
_cell_length_b     5.80437
_cell_length_c     6.50794
_cell_angle_alpha  71.43538
_cell_angle_beta   108.56462
_cell_angle_gamma  125.22802
_cell_volume       167.19413
_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 0.62673 0.37327 0.43238 1.00000
  Zr1 Zr 0.03137 0.96863 0.85333 1.00000
  Cu1 Cu 0.45205 0.54795 0.80706 1.00000
  Cu2 Cu 0.05580 0.41325 0.01918 1.00000
  Cu3 Cu 0.93719 0.06281 0.41194 1.00000
  Cu4 Cu 0.58675 0.94420 0.01918 1.00000
  H1 H 0.70416 0.72798 0.02238 1.00000
  H2 H 0.82547 0.17453 0.83417 1.00000
  H3 H 0.27202 0.29584 0.02238 1.00000
  H4 H 0.79685 0.20315 0.19149 1.00000
  H5 H 0.16858 0.32242 0.61542 1.00000
  H6 H 0.09966 0.90034 0.59106 1.00000
  H7 H 0.67758 0.83142 0.61542 1.00000
  H8 H 0.24685 0.75315 0.06502 1.00000
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