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Rb2BeHCl6

Alexandria ALEX

Alex-ID: agm004482715 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Rb2BeHCl6
Alex-ID
agm004482715
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
241.80
ų
Cell a
7.2924
Å
Cell b
7.2924
Å
Cell c
6.8749
Å
α angle
57.97
°
β angle
57.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2BeHCl6
Be
1.00 · 10.0%
H
1.00 · 10.0%
Rb
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4574
eV/atom
Formation energy
-1.2732
eV/atom
Corrected total energy
-29.1559
eV
Raw total energy
-29.1559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0486
eV
DOS at Fermi level
9.0055
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D6_376_spg139

Decomposition

RbBeCl3 Rb2BeCl4 RbCl5 HCl

Computed at

2017-08-31 03:37:15

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: agm004482715).

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 agm004482715
data_agm004482715
_cell_length_a     7.29241
_cell_length_b     7.29241
_cell_length_c     6.87489
_cell_angle_alpha  57.96987
_cell_angle_beta   57.96987
_cell_angle_gamma  90.00000
_cell_volume       241.80215
_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
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.20021 0.20021 0.59959 1.00000
  Cl2 Cl 0.79979 0.79979 0.40041 1.00000
  Cl3 Cl 0.29336 0.29336 0.00000 1.00000
  Cl4 Cl 0.70664 0.70664 0.00000 1.00000
  Cl5 Cl 0.70664 0.29336 0.00000 1.00000
  Cl6 Cl 0.29336 0.70664 0.00000 1.00000
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