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Rb2Nb2AgO7

Alexandria ALEX

Alex-ID: agm004590697 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Nb2AgO7
Alex-ID
agm004590697
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.57
ų
Cell a
4.0637
Å
Cell b
4.0637
Å
Cell c
11.7374
Å
α angle
80.58
°
β angle
80.58
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Nb2AgO7
Rb
2.00 · 16.7%
Nb
2.00 · 16.7%
Ag
1.00 · 8.3%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1577
eV/atom
Formation energy
-2.2924
eV/atom
Corrected total energy
-87.1417
eV
Raw total energy
-82.2256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
5.2022
Total magnetisation
1.0517
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

RbNbO3 AgO

Computed at

2022-06-26 03:22:04.969152

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: agm004590697).

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 agm004590697
data_agm004590697
_cell_length_a     4.06373
_cell_length_b     4.06373
_cell_length_c     11.73737
_cell_angle_alpha  80.58181
_cell_angle_beta   80.58181
_cell_angle_gamma  89.93945
_cell_volume       188.57356
_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 0.80352 0.80352 0.38116 1.00000
  Rb2 Rb 0.19648 0.19648 0.61884 1.00000
  Nb1 Nb 0.61471 0.61471 0.81394 1.00000
  Nb2 Nb 0.38529 0.38529 0.18606 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.32583 0.32583 0.35077 1.00000
  O3 O 0.67417 0.67417 0.64923 1.00000
  O4 O 0.90944 0.41070 0.17354 1.00000
  O5 O 0.41070 0.90944 0.17354 1.00000
  O6 O 0.58930 0.09056 0.82646 1.00000
  O7 O 0.09056 0.58930 0.82646 1.00000
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