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Rb2ZnH6Au

Alexandria ALEX

Alex-ID: agm007259982 · Space group: P1 (#1)

Basic Information

Formula
Rb2ZnH6Au
Alex-ID
agm007259982
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
162.32
ų
Cell a
5.5983
Å
Cell b
5.6025
Å
Cell c
6.4454
Å
α angle
111.06
°
β angle
110.77
°
γ angle
102.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ZnH6Au
Rb
2.00 · 20.0%
Zn
1.00 · 10.0%
H
6.00 · 60.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1526
eV/atom
Formation energy
-0.1097
eV/atom
Corrected total energy
-27.0258
eV
Raw total energy
-27.0258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_376_spg139

Decomposition

RbH6Au RbH4Au Rb2ZnH4 ZnAu

Computed at

2024-02-09 06:08:19

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: agm007259982).

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 agm007259982
data_agm007259982
_cell_length_a     5.59829
_cell_length_b     5.60253
_cell_length_c     6.44544
_cell_angle_alpha  111.06179
_cell_angle_beta   110.77195
_cell_angle_gamma  102.35786
_cell_volume       162.32174
_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 0.93940 0.38211 0.63259 1.00000
  Rb2 Rb 0.44547 0.87720 0.63646 1.00000
  Zn1 Zn 0.67244 0.59558 0.10921 1.00000
  H1 H 0.57820 0.82097 0.25886 1.00000
  H2 H 0.50878 0.45064 0.80198 1.00000
  H3 H 0.89135 0.47019 0.22045 1.00000
  H4 H 0.95987 0.88757 0.11868 1.00000
  H5 H 0.04011 0.98030 0.79201 1.00000
  H6 H 0.36232 0.29490 0.41844 1.00000
  Au1 Au 0.19543 0.13346 0.10753 1.00000
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