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Rb2GaAgH6

Alexandria ALEX

Alex-ID: agm007568656 · Space group: Fmm2 (#42)

Basic Information

Formula
Rb2GaAgH6
Alex-ID
agm007568656
Elements
4
Sites
10
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
161.90
ų
Cell a
6.6231
Å
Cell b
6.4059
Å
Cell c
5.6073
Å
α angle
66.53
°
β angle
62.52
°
γ angle
50.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2GaAgH6
Rb
2.00 · 20.0%
Ga
1.00 · 10.0%
Ag
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1028
eV/atom
Formation energy
-0.1251
eV/atom
Corrected total energy
-28.5051
eV
Raw total energy
-28.5051
eV

Electronic Structure

Indirect band gap
1.6456
eV
Direct band gap
1.9310
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Rb2AgH3 RbH7 RbGaH4 Ag

Computed at

2024-02-08 03:10:37

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: agm007568656).

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 agm007568656
data_agm007568656
_cell_length_a     6.62314
_cell_length_b     6.40594
_cell_length_c     5.60731
_cell_angle_alpha  66.52970
_cell_angle_beta   62.52176
_cell_angle_gamma  50.94854
_cell_volume       161.89870
_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 0.28045 0.28045 0.21955 1.00000
  Rb2 Rb 0.78045 0.78045 0.71955 1.00000
  Ga1 Ga 0.02609 0.02609 0.97391 1.00000
  Ag1 Ag 0.55353 0.55353 0.44647 1.00000
  H1 H 0.79365 0.15348 0.84652 1.00000
  H2 H 0.73014 0.73014 0.26986 1.00000
  H3 H 0.15348 0.79365 0.20635 1.00000
  H4 H 0.27029 0.72839 0.72971 1.00000
  H5 H 0.18258 0.18258 0.81742 1.00000
  H6 H 0.72839 0.27029 0.27161 1.00000
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