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RbBeVF6

Alexandria ALEX

Alex-ID: agm005087397 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
RbBeVF6
Alex-ID
agm005087397
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
136.68
ų
Cell a
5.0138
Å
Cell b
5.0129
Å
Cell c
6.1630
Å
α angle
89.25
°
β angle
90.74
°
γ angle
61.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBeVF6
Rb
1.00 · 11.1%
Be
1.00 · 11.1%
V
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1111
eV/atom
Formation energy
-3.2281
eV/atom
Corrected total energy
-51.3884
eV
Raw total energy
-49.7064
eV

Electronic Structure

Indirect band gap
2.4999
eV
Direct band gap
2.5030
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD6_77_spg149

Decomposition

RbVF4 RbBe2F5 VF3

Computed at

2022-08-12 00:03:10.006340

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: agm005087397).

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 agm005087397
data_agm005087397
_cell_length_a     5.01384
_cell_length_b     5.01291
_cell_length_c     6.16298
_cell_angle_alpha  89.24745
_cell_angle_beta   90.73951
_cell_angle_gamma  61.96681
_cell_volume       136.68264
_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 0.00908 0.00899 0.00000 1.00000
  Be1 Be 0.33018 0.33067 0.50017 1.00000
  V1 V 0.67108 0.67107 0.49993 1.00000
  F1 F 0.02832 0.36491 0.34030 1.00000
  F2 F 0.36497 0.02840 0.65963 1.00000
  F3 F 0.60060 0.36947 0.66782 1.00000
  F4 F 0.02189 0.60428 0.67713 1.00000
  F5 F 0.36930 0.60061 0.33231 1.00000
  F6 F 0.60435 0.02165 0.32262 1.00000
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