Navigation

HEAS Data Platform · Materials Science Database

RbCuH2F8

Alexandria ALEX

Alex-ID: agm004909855 · Space group: C2/m (#12)

Basic Information

Formula
RbCuH2F8
Alex-ID
agm004909855
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.82
ų
Cell a
5.1209
Å
Cell b
5.1193
Å
Cell c
7.9399
Å
α angle
77.83
°
β angle
77.85
°
γ angle
61.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCuH2F8
Rb
1.00 · 8.3%
Cu
1.00 · 8.3%
H
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-1.7932
eV/atom
Corrected total energy
-44.4895
eV
Raw total energy
-44.4895
eV

Electronic Structure

Indirect band gap
0.5102
eV
Direct band gap
0.5173
eV
DOS at Fermi level
-0.4523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_615_spg12

Decomposition

RbF8 RbCuF5 CuF3 HF

Computed at

2023-01-08 23:07:32.373153

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: agm004909855).

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 agm004909855
data_agm004909855
_cell_length_a     5.12091
_cell_length_b     5.11928
_cell_length_c     7.93988
_cell_angle_alpha  77.82589
_cell_angle_beta   77.85017
_cell_angle_gamma  61.79754
_cell_volume       177.82137
_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 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.27942 0.27911 0.73772 1.00000
  H2 H 0.72058 0.72089 0.26228 1.00000
  F1 F 0.24072 0.76456 0.16175 1.00000
  F2 F 0.78703 0.78698 0.06660 1.00000
  F3 F 0.76463 0.24086 0.16160 1.00000
  F4 F 0.75928 0.23544 0.83825 1.00000
  F5 F 0.21297 0.21302 0.93340 1.00000
  F6 F 0.23537 0.75914 0.83840 1.00000
  F7 F 0.68196 0.68231 0.38888 1.00000
  F8 F 0.31804 0.31769 0.61112 1.00000
Get direct link