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RbVHF6

Alexandria ALEX

Alex-ID: agm007045397 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
RbVHF6
Alex-ID
agm007045397
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
150.75
ų
Cell a
4.9690
Å
Cell b
5.4350
Å
Cell c
5.9488
Å
α angle
88.80
°
β angle
109.62
°
γ angle
95.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbVHF6
Rb
1.00 · 11.1%
V
1.00 · 11.1%
H
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-2.8677
eV/atom
Corrected total energy
-47.6584
eV
Raw total energy
-45.9764
eV

Electronic Structure

Indirect band gap
2.1564
eV
Direct band gap
2.1615
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABCD6_77_spg149

Decomposition

Rb2V4H3F21 Rb2VH2F8 RbVF5

Computed at

2024-04-07 09:07:34

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: agm007045397).

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 agm007045397
data_agm007045397
_cell_length_a     4.96903
_cell_length_b     5.43496
_cell_length_c     5.94876
_cell_angle_alpha  88.80277
_cell_angle_beta   109.61775
_cell_angle_gamma  94.99810
_cell_volume       150.74810
_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 0.04581 0.08412 0.05407 1.00000
  V1 V 0.32557 0.53486 0.65009 1.00000
  H1 H 0.74132 0.32748 0.48893 1.00000
  F1 F 0.50487 0.37075 0.42968 1.00000
  F2 F 0.11436 0.68842 0.38496 1.00000
  F3 F 0.17855 0.64617 0.86874 1.00000
  F4 F 0.61630 0.77847 0.72209 1.00000
  F5 F 0.49948 0.29849 0.85895 1.00000
  F6 F 0.97380 0.27117 0.54230 1.00000
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