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Cs2RbNbO4

Alexandria ALEX

Alex-ID: agm017135666 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Cs2RbNbO4
Alex-ID
agm017135666
Elements
4
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
413.58
ų
Cell a
6.7582
Å
Cell b
7.0380
Å
Cell c
8.6951
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RbNbO4
Cs
4.00 · 25.0%
Rb
2.00 · 12.5%
Nb
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-2.4864
eV/atom
Corrected total energy
-104.9481
eV
Raw total energy
-99.3297
eV

Electronic Structure

Indirect band gap
3.4422
eV
Direct band gap
3.4563
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2050
μB

Additional Information

Prototype ID

ABC2D4_361_spg59

Decomposition

Rb3NbO4 Cs3NbO4

Computed at

2024-11-02 15:01:18.963147

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: agm017135666).

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 agm017135666
data_agm017135666
_cell_length_a     6.75819
_cell_length_b     7.03805
_cell_length_c     8.69513
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       413.57937
_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
  Cs1 Cs 0.00000 0.23628 0.74575 1.00000
  Cs2 Cs 0.00000 0.23628 0.25425 1.00000
  Cs3 Cs 0.50000 0.76372 0.24575 1.00000
  Cs4 Cs 0.50000 0.76372 0.75425 1.00000
  Rb1 Rb 0.50000 0.24456 0.00000 1.00000
  Rb2 Rb 0.00000 0.75544 0.50000 1.00000
  Nb1 Nb 0.00000 0.79477 0.00000 1.00000
  Nb2 Nb 0.50000 0.20523 0.50000 1.00000
  O1 O 0.72561 0.04703 0.50000 1.00000
  O2 O 0.22561 0.95297 0.00000 1.00000
  O3 O 0.77439 0.95297 0.00000 1.00000
  O4 O 0.27439 0.04703 0.50000 1.00000
  O5 O 0.00000 0.64603 0.18025 1.00000
  O6 O 0.50000 0.35397 0.68025 1.00000
  O7 O 0.50000 0.35397 0.31975 1.00000
  O8 O 0.00000 0.64603 0.81975 1.00000
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