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Rb3NbF12

Alexandria ALEX

Alex-ID: agm005266597 · Space group: Cmmm (#65)

Basic Information

Formula
Rb3NbF12
Alex-ID
agm005266597
Elements
3
Sites
16
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
412.00
ų
Cell a
8.0502
Å
Cell b
8.0502
Å
Cell c
7.2261
Å
α angle
89.35
°
β angle
89.35
°
γ angle
118.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3NbF12
Rb
3.00 · 18.8%
Nb
1.00 · 6.3%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.2124
eV/atom
Formation energy
-2.4359
eV/atom
Corrected total energy
-68.9934
eV
Raw total energy
-68.9934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0589
eV
DOS at Fermi level
7.4911
Total magnetisation
0.8356
μB

Additional Information

Prototype ID

AB3C12_34_spg12

Decomposition

RbF3 RbNbF6

Computed at

2023-05-07 03:21:35.933259

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: agm005266597).

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 agm005266597
data_agm005266597
_cell_length_a     8.05018
_cell_length_b     8.05018
_cell_length_c     7.22608
_cell_angle_alpha  89.34636
_cell_angle_beta   89.34636
_cell_angle_gamma  118.35490
_cell_volume       412.00292
_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 0.00000 0.00000 0.50000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  F1 F 0.94482 0.77282 0.83428 1.00000
  F2 F 0.05518 0.22718 0.16572 1.00000
  F3 F 0.41386 0.90396 0.50359 1.00000
  F4 F 0.22718 0.05518 0.16572 1.00000
  F5 F 0.58614 0.09604 0.49641 1.00000
  F6 F 0.77282 0.94482 0.83428 1.00000
  F7 F 0.94191 0.76948 0.16805 1.00000
  F8 F 0.09604 0.58614 0.49641 1.00000
  F9 F 0.05809 0.23052 0.83195 1.00000
  F10 F 0.90396 0.41386 0.50359 1.00000
  F11 F 0.23052 0.05809 0.83195 1.00000
  F12 F 0.76948 0.94191 0.16805 1.00000
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