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RbNbI6

Alexandria ALEX

Alex-ID: agm015440323 · Space group: C2/c (#15)

Basic Information

Formula
RbNbI6
Alex-ID
agm015440323
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
704.78
ų
Cell a
7.7416
Å
Cell b
7.7527
Å
Cell c
13.7561
Å
α angle
81.98
°
β angle
81.90
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNbI6
Rb
2.00 · 12.5%
Nb
2.00 · 12.5%
I
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-0.6751
eV/atom
Corrected total energy
-51.4775
eV
Raw total energy
-51.4775
eV

Electronic Structure

Indirect band gap
0.6073
eV
Direct band gap
0.6073
eV
DOS at Fermi level
-0.5406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_186_spg15

Decomposition

NbI5 RbI

Computed at

2024-12-23 13:37:59

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: agm015440323).

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 agm015440323
data_agm015440323
_cell_length_a     7.74160
_cell_length_b     7.75266
_cell_length_c     13.75613
_cell_angle_alpha  81.98325
_cell_angle_beta   81.89902
_cell_angle_gamma  59.88703
_cell_volume       704.77868
_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 0.97912 0.01997 0.75000 1.00000
  Rb2 Rb 0.02088 0.98003 0.25000 1.00000
  Nb1 Nb 0.00000 0.50000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  I1 I 0.53029 0.32219 0.40062 1.00000
  I2 I 0.32325 0.52979 0.90068 1.00000
  I3 I 0.67675 0.47021 0.09932 1.00000
  I4 I 0.43938 0.16083 0.67939 1.00000
  I5 I 0.56062 0.83917 0.32061 1.00000
  I6 I 0.08745 0.21089 0.48421 1.00000
  I7 I 0.91255 0.78911 0.51579 1.00000
  I8 I 0.46971 0.67781 0.59938 1.00000
  I9 I 0.21069 0.08810 0.98382 1.00000
  I10 I 0.83955 0.56066 0.82064 1.00000
  I11 I 0.16045 0.43934 0.17936 1.00000
  I12 I 0.78931 0.91190 0.01618 1.00000
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