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RbIn2AgH8

Alexandria ALEX

Alex-ID: agm007402265 · Space group: R-3 (#148)

Basic Information

Formula
RbIn2AgH8
Alex-ID
agm007402265
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
186.98
ų
Cell a
8.4423
Å
Cell b
8.4423
Å
Cell c
8.4423
Å
α angle
36.11
°
β angle
36.11
°
γ angle
36.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbIn2AgH8
Rb
1.00 · 8.3%
In
2.00 · 16.7%
Ag
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1525
eV/atom
Formation energy
0.0544
eV/atom
Corrected total energy
-34.6233
eV
Raw total energy
-34.6233
eV

Electronic Structure

Indirect band gap
2.5908
eV
Direct band gap
2.6851
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

RbH9 In2Ag5 RbH7 In

Computed at

2024-02-07 20:33:19

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: agm007402265).

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 agm007402265
data_agm007402265
_cell_length_a     8.44231
_cell_length_b     8.44231
_cell_length_c     8.44231
_cell_angle_alpha  36.11265
_cell_angle_beta   36.11265
_cell_angle_gamma  36.11265
_cell_volume       186.98145
_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
  In1 In 0.73897 0.73897 0.73897 1.00000
  In2 In 0.26103 0.26103 0.26103 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  H1 H 0.81530 0.81530 0.81530 1.00000
  H2 H 0.37256 0.03090 0.74859 1.00000
  H3 H 0.18470 0.18470 0.18470 1.00000
  H4 H 0.03090 0.74859 0.37256 1.00000
  H5 H 0.96910 0.25141 0.62744 1.00000
  H6 H 0.74859 0.37256 0.03090 1.00000
  H7 H 0.25141 0.62744 0.96910 1.00000
  H8 H 0.62744 0.96910 0.25141 1.00000
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