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Rb3ZrO4

Alexandria ALEX

Alex-ID: agm002298205 · Space group: C2 (#5)

Basic Information

Formula
Rb3ZrO4
Alex-ID
agm002298205
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
204.69
ų
Cell a
6.9090
Å
Cell b
6.5245
Å
Cell c
6.5245
Å
α angle
64.97
°
β angle
57.31
°
γ angle
57.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3ZrO4
O
4.00 · 50.0%
Rb
3.00 · 37.5%
Zr
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1738
eV/atom
Formation energy
-2.2349
eV/atom
Corrected total energy
-49.1629
eV
Raw total energy
-46.3537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
9.9219
Total magnetisation
1.0168
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

Rb2O3 Rb2ZrO3 Rb4ZrO4

Computed at

2023-03-26 13:03:19.482173

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: agm002298205).

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 agm002298205
data_agm002298205
_cell_length_a     6.90895
_cell_length_b     6.52446
_cell_length_c     6.52446
_cell_angle_alpha  64.96783
_cell_angle_beta   57.30762
_cell_angle_gamma  57.30762
_cell_volume       204.68714
_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
  O1 O 0.20572 0.49597 0.83031 1.00000
  O2 O 0.79428 0.16969 0.50403 1.00000
  O3 O 0.39389 0.56975 0.24102 1.00000
  O4 O 0.60611 0.75898 0.43025 1.00000
  Rb1 Rb 0.75125 0.72502 0.78113 1.00000
  Rb2 Rb 1.00000 0.91440 0.08560 1.00000
  Rb3 Rb 0.24875 0.21887 0.27498 1.00000
  Zr1 Zr 0.50000 0.49633 0.50367 1.00000
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