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RbNbCr2O8

Alexandria ALEX

Alex-ID: agm004884887 · Space group: C2/m (#12)

Basic Information

Formula
RbNbCr2O8
Alex-ID
agm004884887
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.14
ų
Cell a
5.4456
Å
Cell b
5.4456
Å
Cell c
8.2472
Å
α angle
86.25
°
β angle
86.25
°
γ angle
62.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNbCr2O8
Rb
1.00 · 8.3%
Nb
1.00 · 8.3%
Cr
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
-2.2013
eV/atom
Corrected total energy
-96.3658
eV
Raw total energy
-86.7215
eV

Electronic Structure

Indirect band gap
0.0055
eV
Direct band gap
0.0055
eV
DOS at Fermi level
1.1090
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D8_326_spg12

Decomposition

Rb2Cr2O7 RbCr3O8 NbCrO4 RbO12

Computed at

2023-01-04 14:06:28.976232

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: agm004884887).

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 agm004884887
data_agm004884887
_cell_length_a     5.44555
_cell_length_b     5.44555
_cell_length_c     8.24715
_cell_angle_alpha  86.25464
_cell_angle_beta   86.25464
_cell_angle_gamma  62.93267
_cell_volume       217.13544
_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
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.63646 0.63646 0.21303 1.00000
  Cr2 Cr 0.36354 0.36354 0.78697 1.00000
  O1 O 0.71346 0.20888 0.83163 1.00000
  O2 O 0.79708 0.79708 0.08307 1.00000
  O3 O 0.68379 0.68379 0.39910 1.00000
  O4 O 0.31621 0.31621 0.60090 1.00000
  O5 O 0.20292 0.20292 0.91693 1.00000
  O6 O 0.20888 0.71346 0.83163 1.00000
  O7 O 0.79112 0.28654 0.16837 1.00000
  O8 O 0.28654 0.79112 0.16837 1.00000
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