Navigation

HEAS Data Platform · Materials Science Database

Rb2HCCl6

Alexandria ALEX

Alex-ID: agm004482717 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2HCCl6
Alex-ID
agm004482717
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
243.38
ų
Cell a
7.3161
Å
Cell b
7.3161
Å
Cell c
6.8875
Å
α angle
57.92
°
β angle
57.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2HCCl6
H
1.00 · 10.0%
C
1.00 · 10.0%
Rb
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.5034
eV/atom
Formation energy
-0.8136
eV/atom
Corrected total energy
-30.0579
eV
Raw total energy
-30.0579
eV

Electronic Structure

Indirect band gap
0.0598
eV
Direct band gap
0.0616
eV
DOS at Fermi level
0.2544
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D6_376_spg139

Decomposition

RbHCl2 RbCl C CCl4

Computed at

2017-08-31 04:07:09

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: agm004482717).

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 agm004482717
data_agm004482717
_cell_length_a     7.31611
_cell_length_b     7.31611
_cell_length_c     6.88747
_cell_angle_alpha  57.91903
_cell_angle_beta   57.91903
_cell_angle_gamma  90.00000
_cell_volume       243.37643
_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
  H1 H 0.50000 0.50000 0.00000 1.00000
  C1 C 0.00000 0.00000 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 0.33031 0.33031 0.33937 1.00000
  Cl2 Cl 0.66969 0.66969 0.66063 1.00000
  Cl3 Cl 0.18988 0.18988 0.00000 1.00000
  Cl4 Cl 0.81012 0.81012 0.00000 1.00000
  Cl5 Cl 0.81012 0.18988 0.00000 1.00000
  Cl6 Cl 0.18988 0.81012 0.00000 1.00000
Get direct link