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RbNbCrF6

Alexandria ALEX

Alex-ID: agm005071663 · Space group: Imma (#74)

Basic Information

Formula
RbNbCrF6
Alex-ID
agm005071663
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
304.76
ų
Cell a
8.1100
Å
Cell b
6.9156
Å
Cell c
7.6109
Å
α angle
117.02
°
β angle
122.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNbCrF6
Rb
2.00 · 11.1%
Nb
2.00 · 11.1%
Cr
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1757
eV/atom
Formation energy
-2.9017
eV/atom
Corrected total energy
-110.5979
eV
Raw total energy
-106.5719
eV

Electronic Structure

Indirect band gap
0.1027
eV
Direct band gap
0.1027
eV
DOS at Fermi level
5.6601
Total magnetisation
10.5311
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

Rb2NbF7 Rb2Nb3F9 CrF2

Computed at

2022-12-15 03:02:31.716689

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: agm005071663).

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 agm005071663
data_agm005071663
_cell_length_a     8.11002
_cell_length_b     6.91563
_cell_length_c     7.61094
_cell_angle_alpha  117.02129
_cell_angle_beta   122.19395
_cell_angle_gamma  90.00000
_cell_volume       304.76329
_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 0.88887 0.63887 0.77774 1.00000
  Rb2 Rb 0.11113 0.36113 0.22226 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  F1 F 0.38270 0.63270 0.76540 1.00000
  F2 F 0.84325 0.09325 0.68650 1.00000
  F3 F 0.81592 0.08493 0.24796 1.00000
  F4 F 0.43204 0.66303 0.24796 1.00000
  F5 F 0.43204 0.08493 0.24796 1.00000
  F6 F 0.81592 0.66303 0.24796 1.00000
  F7 F 0.61730 0.36730 0.23460 1.00000
  F8 F 0.15675 0.90675 0.31350 1.00000
  F9 F 0.18408 0.91507 0.75204 1.00000
  F10 F 0.56796 0.33697 0.75204 1.00000
  F11 F 0.56796 0.91507 0.75204 1.00000
  F12 F 0.18408 0.33697 0.75204 1.00000
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