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RbGa2AgH8

Alexandria ALEX

Alex-ID: agm007402257 · Space group: R-3 (#148)

Basic Information

Formula
RbGa2AgH8
Alex-ID
agm007402257
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
171.43
ų
Cell a
8.2139
Å
Cell b
8.2139
Å
Cell c
8.2139
Å
α angle
36.02
°
β angle
36.02
°
γ angle
36.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGa2AgH8
Rb
1.00 · 8.3%
Ga
2.00 · 16.7%
Ag
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0855
eV/atom
Formation energy
-0.0775
eV/atom
Corrected total energy
-36.7250
eV
Raw total energy
-36.7250
eV

Electronic Structure

Indirect band gap
2.6897
eV
Direct band gap
2.7817
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_210_spg2

Decomposition

GaAg3 GaH9 RbGaH6 Ga4Ag3

Computed at

2024-02-09 11:28:10

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: agm007402257).

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 agm007402257
data_agm007402257
_cell_length_a     8.21389
_cell_length_b     8.21389
_cell_length_c     8.21389
_cell_angle_alpha  36.02163
_cell_angle_beta   36.02163
_cell_angle_gamma  36.02163
_cell_volume       171.43382
_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 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.73987 0.73987 0.73987 1.00000
  Ga2 Ga 0.26013 0.26013 0.26013 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  H1 H 0.80999 0.80999 0.80999 1.00000
  H2 H 0.39889 0.00228 0.75495 1.00000
  H3 H 0.19001 0.19001 0.19001 1.00000
  H4 H 0.00228 0.75495 0.39889 1.00000
  H5 H 0.99772 0.24505 0.60111 1.00000
  H6 H 0.75495 0.39889 0.00228 1.00000
  H7 H 0.24505 0.60111 0.99772 1.00000
  H8 H 0.60111 0.99772 0.24505 1.00000
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