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Rb2NaH4Au

Alexandria ALEX

Alex-ID: agm004769779 · Space group: Fddd (#70)

Basic Information

Formula
Rb2NaH4Au
Alex-ID
agm004769779
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
356.22
ų
Cell a
5.4067
Å
Cell b
6.5637
Å
Cell c
11.3424
Å
α angle
84.37
°
β angle
76.21
°
γ angle
65.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NaH4Au
Rb
4.00 · 25.0%
Na
2.00 · 12.5%
H
8.00 · 50.0%
Au
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0989
eV/atom
Formation energy
-0.1837
eV/atom
Corrected total energy
-41.9204
eV
Raw total energy
-41.9204
eV

Electronic Structure

Indirect band gap
1.8903
eV
Direct band gap
1.8903
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

RbH2Au RbH NaH

Computed at

2022-07-14 08:53:29.529155

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: agm004769779).

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 agm004769779
data_agm004769779
_cell_length_a     5.40673
_cell_length_b     6.56369
_cell_length_c     11.34237
_cell_angle_alpha  84.36647
_cell_angle_beta   76.21128
_cell_angle_gamma  65.67784
_cell_volume       356.22221
_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 0.17458 1.00000 0.65083 1.00000
  Rb2 Rb 0.82542 0.00000 0.34917 1.00000
  Rb3 Rb 0.57542 0.50000 0.84917 1.00000
  Rb4 Rb 0.92458 0.50000 0.15083 1.00000
  Na1 Na 0.75000 0.50000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  H1 H 0.36013 0.81838 0.09323 1.00000
  H2 H 0.27175 0.18162 0.90677 1.00000
  H3 H 0.82148 0.81838 0.90677 1.00000
  H4 H 0.54664 0.18162 0.09323 1.00000
  H5 H 0.38987 0.68162 0.40677 1.00000
  H6 H 0.47825 0.31838 0.59323 1.00000
  H7 H 0.92852 0.68162 0.59323 1.00000
  H8 H 0.20336 0.31838 0.40677 1.00000
  Au1 Au 0.25000 0.50000 0.50000 1.00000
  Au2 Au 0.50000 0.00000 0.00000 1.00000
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