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RbPrTiNbO6F

Alexandria ALEX

Alex-ID: agm005508556 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
RbPrTiNbO6F
Alex-ID
agm005508556
Elements
6
Sites
11
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
170.06
ų
Cell a
3.8601
Å
Cell b
3.8992
Å
Cell c
11.2983
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPrTiNbO6F
Rb
1.00 · 9.1%
Pr
1.00 · 9.1%
Ti
1.00 · 9.1%
Nb
1.00 · 9.1%
O
6.00 · 54.5%
F
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1441
eV/atom
Formation energy
-3.2694
eV/atom
Corrected total energy
-90.8498
eV
Raw total energy
-86.6360
eV

Electronic Structure

Indirect band gap
0.9670
eV
Direct band gap
1.3272
eV
DOS at Fermi level
-0.0111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDEF6_2_spg99

Decomposition

Rb2Ti6O13 Rb5Nb4O12F Rb2Ti4O9 Rb2PrF5 PrNbO4

Computed at

2023-03-15 10:38:52.859772

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: agm005508556).

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 agm005508556
data_agm005508556
_cell_length_a     3.86013
_cell_length_b     3.89921
_cell_length_c     11.29832
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.05629
_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 0.50000 0.50000 0.51647 1.00000
  Pr1 Pr 0.50000 0.50000 0.99929 1.00000
  Ti1 Ti 0.00000 0.00000 0.79469 1.00000
  Nb1 Nb 0.00000 0.00000 0.20418 1.00000
  O1 O 0.00000 0.00000 0.64350 1.00000
  O2 O 0.00000 0.00000 0.36356 1.00000
  O3 O 0.50000 0.00000 0.83381 1.00000
  O4 O 0.50000 0.00000 0.16191 1.00000
  O5 O 0.00000 0.50000 0.15898 1.00000
  O6 O 0.00000 0.00000 0.99472 1.00000
  F1 F 0.00000 0.50000 0.82887 1.00000
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