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RbCdH2F8

Alexandria ALEX

Alex-ID: agm007441285 · Space group: P-1 (#2)

Basic Information

Formula
RbCdH2F8
Alex-ID
agm007441285
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
185.36
ų
Cell a
9.1426
Å
Cell b
4.6476
Å
Cell c
5.6326
Å
α angle
57.47
°
β angle
101.71
°
γ angle
113.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCdH2F8
Rb
1.00 · 8.3%
Cd
1.00 · 8.3%
H
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1265
eV/atom
Formation energy
-1.7912
eV/atom
Corrected total energy
-41.2295
eV
Raw total energy
-41.2295
eV

Electronic Structure

Indirect band gap
0.2113
eV
Direct band gap
0.2394
eV
DOS at Fermi level
2.4498
Total magnetisation
3.0258
μB

Additional Information

Prototype ID

ABC2D8_196_spg2

Decomposition

CdH2F6 Rb2H5F7 RbF8 CdF2

Computed at

2024-07-02 07:01:55.834255

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: agm007441285).

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 agm007441285
data_agm007441285
_cell_length_a     9.14260
_cell_length_b     4.64764
_cell_length_c     5.63260
_cell_angle_alpha  57.46652
_cell_angle_beta   101.71019
_cell_angle_gamma  113.26418
_cell_volume       185.36059
_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 0.00000 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  H1 H 0.20001 0.92950 0.64568 1.00000
  H2 H 0.79999 0.07050 0.35432 1.00000
  F1 F 0.90720 0.23887 0.36422 1.00000
  F2 F 0.35635 0.97906 0.27962 1.00000
  F3 F 0.33742 0.18153 0.68520 1.00000
  F4 F 0.09280 0.76113 0.63578 1.00000
  F5 F 0.66258 0.81847 0.31480 1.00000
  F6 F 0.64365 0.02094 0.72038 1.00000
  F7 F 0.67770 0.55434 0.93740 1.00000
  F8 F 0.32230 0.44566 0.06260 1.00000
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