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RbBeH3

Alexandria ALEX

Alex-ID: agm079083704 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
RbBeH3
Alex-ID
agm079083704
Elements
3
Sites
20
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
331.34
ų
Cell a
7.3462
Å
Cell b
7.9637
Å
Cell c
5.6638
Å
α angle
90.00
°
β angle
90.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBeH3
Rb
4.00 · 20.0%
Be
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3392
eV/atom
Corrected total energy
-64.4353
eV
Raw total energy
-64.4353
eV

Electronic Structure

Indirect band gap
4.4032
eV
Direct band gap
4.5101
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_892_spg12

Decomposition

RbBeH3

Computed at

2025-01-09 15:08:31

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: agm079083704).

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 agm079083704
data_agm079083704
_cell_length_a     7.34616
_cell_length_b     7.96371
_cell_length_c     5.66376
_cell_angle_alpha  90.00000
_cell_angle_beta   90.28444
_cell_angle_gamma  90.00000
_cell_volume       331.34101
_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 0.75044 0.43341 0.25012 1.00000
  Rb2 Rb 0.24956 0.93341 0.74988 1.00000
  Rb3 Rb 0.74970 0.94564 0.25079 1.00000
  Rb4 Rb 0.25030 0.44564 0.74921 1.00000
  Be1 Be 0.60984 0.18944 0.74958 1.00000
  Be2 Be 0.39016 0.68944 0.25042 1.00000
  Be3 Be 0.11051 0.69013 0.24813 1.00000
  Be4 Be 0.88949 0.19013 0.75187 1.00000
  H1 H 0.49154 0.68865 0.46383 1.00000
  H2 H 0.50846 0.18865 0.53617 1.00000
  H3 H 0.74924 0.32485 0.75021 1.00000
  H4 H 0.25076 0.82485 0.24979 1.00000
  H5 H 0.75003 0.05477 0.75126 1.00000
  H6 H 0.24997 0.55477 0.24874 1.00000
  H7 H 0.00902 0.69058 0.03487 1.00000
  H8 H 0.99098 0.19058 0.96513 1.00000
  H9 H 0.50832 0.18949 0.96156 1.00000
  H10 H 0.49168 0.68949 0.03844 1.00000
  H11 H 0.00921 0.68978 0.46028 1.00000
  H12 H 0.99079 0.18978 0.53972 1.00000
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