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Rb2VH2F8

Alexandria ALEX

Alex-ID: agm006695370 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Rb2VH2F8
Alex-ID
agm006695370
Elements
4
Sites
26
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
431.01
ų
Cell a
5.5704
Å
Cell b
8.4087
Å
Cell c
9.2111
Å
α angle
90.00
°
β angle
92.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2VH2F8
Rb
4.00 · 15.4%
V
2.00 · 7.7%
H
4.00 · 15.4%
F
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.8090
eV/atom
Corrected total energy
-130.8280
eV
Raw total energy
-127.4640
eV

Electronic Structure

Indirect band gap
2.1330
eV
Direct band gap
2.1459
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2D8_81_spg14

Decomposition

Rb2VH2F8

Computed at

2025-01-20 21:26:39

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: agm006695370).

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 agm006695370
data_agm006695370
_cell_length_a     5.57035
_cell_length_b     8.40869
_cell_length_c     9.21106
_cell_angle_alpha  90.00000
_cell_angle_beta   92.55254
_cell_angle_gamma  90.00000
_cell_volume       431.01218
_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 0.07081 0.68490 0.29794 1.00000
  Rb2 Rb 0.92919 0.18490 0.20206 1.00000
  Rb3 Rb 0.07081 0.81510 0.79794 1.00000
  Rb4 Rb 0.92919 0.31510 0.70206 1.00000
  V1 V 0.50000 0.00000 0.50000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  H1 H 0.36025 0.32127 0.44682 1.00000
  H2 H 0.63975 0.82127 0.05318 1.00000
  H3 H 0.36025 0.17873 0.94682 1.00000
  H4 H 0.63975 0.67873 0.55318 1.00000
  F1 F 0.57005 0.22346 0.46458 1.00000
  F2 F 0.20640 0.38163 0.43771 1.00000
  F3 F 0.76510 0.94185 0.39765 1.00000
  F4 F 0.31794 0.99175 0.32535 1.00000
  F5 F 0.68206 0.49175 0.17465 1.00000
  F6 F 0.23490 0.44185 0.10235 1.00000
  F7 F 0.79360 0.88163 0.06229 1.00000
  F8 F 0.42995 0.72346 0.03542 1.00000
  F9 F 0.57005 0.27654 0.96458 1.00000
  F10 F 0.20640 0.11837 0.93771 1.00000
  F11 F 0.76510 0.55815 0.89765 1.00000
  F12 F 0.31794 0.50825 0.82535 1.00000
  F13 F 0.68206 0.00825 0.67465 1.00000
  F14 F 0.23490 0.05815 0.60235 1.00000
  F15 F 0.79360 0.61837 0.56229 1.00000
  F16 F 0.42995 0.77654 0.53542 1.00000
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