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Rb4DyEr3O8

Alexandria ALEX

Alex-ID: agm045618924 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb4DyEr3O8
Alex-ID
agm045618924
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
275.39
ų
Cell a
7.6881
Å
Cell b
7.6881
Å
Cell c
7.6881
Å
α angle
53.88
°
β angle
53.88
°
γ angle
53.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4DyEr3O8
Rb
4.00 · 25.0%
Dy
1.00 · 6.3%
Er
3.00 · 18.8%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-3.0684
eV/atom
Corrected total energy
-110.9223
eV
Raw total energy
-105.3039
eV

Electronic Structure

Indirect band gap
3.6075
eV
Direct band gap
3.6075
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_64_spg12

Decomposition

RbErO2 RbDyO2

Computed at

2024-11-08 14:01:11.634607

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: agm045618924).

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 agm045618924
data_agm045618924
_cell_length_a     7.68807
_cell_length_b     7.68807
_cell_length_c     7.68807
_cell_angle_alpha  53.88245
_cell_angle_beta   53.88245
_cell_angle_gamma  53.88245
_cell_volume       275.38591
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  Rb3 Rb 0.50000 0.00000 0.50000 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.50000 0.00000 0.00000 1.00000
  O1 O 0.72588 0.72588 0.22253 1.00000
  O2 O 0.72588 0.22253 0.72588 1.00000
  O3 O 0.77541 0.77541 0.77541 1.00000
  O4 O 0.22253 0.72588 0.72588 1.00000
  O5 O 0.77747 0.27412 0.27412 1.00000
  O6 O 0.22459 0.22459 0.22459 1.00000
  O7 O 0.27412 0.77747 0.27412 1.00000
  O8 O 0.27412 0.27412 0.77747 1.00000
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