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Rb4Nb3O10

Alexandria ALEX

Alex-ID: agm008296458 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Rb4Nb3O10
Alex-ID
agm008296458
Elements
3
Sites
17
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
263.99
ų
Cell a
15.9865
Å
Cell b
15.9865
Å
Cell c
15.9865
Å
α angle
165.27
°
β angle
165.27
°
γ angle
20.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Nb3O10
Rb
4.00 · 23.5%
Nb
3.00 · 17.6%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
-2.6203
eV/atom
Corrected total energy
-128.2065
eV
Raw total energy
-121.1836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.2956
Total magnetisation
0.8136
μB

Additional Information

Prototype ID

A3B4C10_28_spg2

Decomposition

Rb8Nb6O19 RbNbO3 RbO4

Computed at

2024-05-12 14:58:08.431337

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: agm008296458).

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 agm008296458
data_agm008296458
_cell_length_a     15.98646
_cell_length_b     15.98646
_cell_length_c     15.98646
_cell_angle_alpha  165.27317
_cell_angle_beta   165.27317
_cell_angle_gamma  20.88503
_cell_volume       263.98791
_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 0.56762 0.56762 0.00000 1.00000
  Rb2 Rb 0.43238 0.43238 0.00000 1.00000
  Rb3 Rb 0.29367 0.29367 0.00000 1.00000
  Rb4 Rb 0.70633 0.70633 0.00000 1.00000
  Nb1 Nb 0.13730 0.13730 0.00000 1.00000
  Nb2 Nb 0.86270 0.86270 0.00000 1.00000
  Nb3 Nb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.13302 0.63302 0.50000 1.00000
  O2 O 0.06359 0.06359 0.00000 1.00000
  O3 O 0.63302 0.13302 0.50000 1.00000
  O4 O 0.86698 0.36698 0.50000 1.00000
  O5 O 0.36698 0.86698 0.50000 1.00000
  O6 O 0.93641 0.93641 0.00000 1.00000
  O7 O 0.19636 0.19636 0.00000 1.00000
  O8 O 0.80364 0.80364 0.00000 1.00000
  O9 O 0.00000 0.50000 0.50000 1.00000
  O10 O 0.50000 0.00000 0.50000 1.00000
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