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Rb2NbF7

Alexandria ALEX

Alex-ID: agm077604376 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
Rb2NbF7
Alex-ID
agm077604376
Elements
3
Sites
20
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
388.06
ų
Cell a
6.1089
Å
Cell b
6.0556
Å
Cell c
10.4899
Å
α angle
90.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NbF7
Rb
4.00 · 20.0%
Nb
2.00 · 10.0%
F
14.00 · 70.0%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-3.3952
eV/atom
Corrected total energy
-111.8013
eV
Raw total energy
-111.8013
eV

Electronic Structure

Indirect band gap
4.3884
eV
Direct band gap
4.3922
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1339
μB

Additional Information

Prototype ID

AB2C7_83_spg59

Decomposition

Rb2NbF7

Computed at

2025-01-09 13:46:10

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: agm077604376).

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 agm077604376
data_agm077604376
_cell_length_a     6.10893
_cell_length_b     6.05564
_cell_length_c     10.48993
_cell_angle_alpha  90.00000
_cell_angle_beta   90.01113
_cell_angle_gamma  90.00000
_cell_volume       388.05908
_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 0.24954 0.00016 0.50427 1.00000
  Rb2 Rb 0.75046 0.50016 0.49573 1.00000
  Rb3 Rb 0.74901 0.98836 0.14306 1.00000
  Rb4 Rb 0.25099 0.48836 0.85694 1.00000
  Nb1 Nb 0.75009 0.00159 0.74566 1.00000
  Nb2 Nb 0.24991 0.50159 0.25434 1.00000
  F1 F 0.46356 0.73573 0.30605 1.00000
  F2 F 0.03729 0.26202 0.29688 1.00000
  F3 F 0.53644 0.23573 0.69395 1.00000
  F4 F 0.96271 0.76202 0.70312 1.00000
  F5 F 0.55282 0.03017 0.89513 1.00000
  F6 F 0.94829 0.99352 0.89540 1.00000
  F7 F 0.44718 0.53017 0.10487 1.00000
  F8 F 0.05171 0.49352 0.10460 1.00000
  F9 F 0.03987 0.74074 0.29670 1.00000
  F10 F 0.46086 0.25968 0.28745 1.00000
  F11 F 0.96013 0.24074 0.70330 1.00000
  F12 F 0.53914 0.75968 0.71255 1.00000
  F13 F 0.75039 0.99180 0.55046 1.00000
  F14 F 0.24961 0.49180 0.44954 1.00000
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