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RbAgH3

Alexandria ALEX

Alex-ID: agm094692882 · Space group: P1 (#1)

Basic Information

Formula
RbAgH3
Alex-ID
agm094692882
Elements
3
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
331.23
ų
Cell a
6.4438
Å
Cell b
6.4017
Å
Cell c
8.0485
Å
α angle
89.96
°
β angle
90.18
°
γ angle
86.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAgH3
Rb
4.00 · 20.0%
Ag
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1110
eV/atom
Formation energy
-0.0245
eV/atom
Corrected total energy
-54.6419
eV
Raw total energy
-54.6419
eV

Electronic Structure

Indirect band gap
1.2645
eV
Direct band gap
1.4211
eV
DOS at Fermi level
-0.0019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3931_spg62

Decomposition

Rb2AgH3 RbH7 Ag

Computed at

2025-05-26 21:56:36

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: agm094692882).

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 agm094692882
data_agm094692882
_cell_length_a     6.44382
_cell_length_b     6.40169
_cell_length_c     8.04848
_cell_angle_alpha  89.95999
_cell_angle_beta   90.17865
_cell_angle_gamma  86.07418
_cell_volume       331.23005
_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 0.95997 0.49335 0.97589 1.00000
  Rb2 Rb 0.51699 0.03794 0.97710 1.00000
  Rb3 Rb 0.50187 0.02326 0.46874 1.00000
  Rb4 Rb 0.97405 0.49903 0.46809 1.00000
  Ag1 Ag 0.04078 0.96694 0.15926 1.00000
  Ag2 Ag 0.02447 0.98237 0.79751 1.00000
  Ag3 Ag 0.46340 0.53253 0.72083 1.00000
  Ag4 Ag 0.45509 0.53928 0.22181 1.00000
  H1 H 0.88798 0.11009 0.29715 1.00000
  H2 H 0.18607 0.81498 0.67739 1.00000
  H3 H 0.65441 0.69898 0.72293 1.00000
  H4 H 0.47169 0.52295 0.50691 1.00000
  H5 H 0.29864 0.32763 0.21620 1.00000
  H6 H 0.46934 0.52775 0.93420 1.00000
  H7 H 0.15495 0.85467 0.97501 1.00000
  H8 H 0.91393 0.09440 0.98770 1.00000
  H9 H 0.84975 0.15104 0.68969 1.00000
  H10 H 0.21316 0.78744 0.26143 1.00000
  H11 H 0.66691 0.69393 0.21799 1.00000
  H12 H 0.29654 0.34145 0.72420 1.00000
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