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Rb3LaEr2O6

Alexandria ALEX

Alex-ID: agm033505817 · Space group: C2/m (#12)

Basic Information

Formula
Rb3LaEr2O6
Alex-ID
agm033505817
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.33
ų
Cell a
8.5483
Å
Cell b
8.5483
Å
Cell c
7.7560
Å
α angle
70.68
°
β angle
70.68
°
γ angle
24.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3LaEr2O6
Rb
3.00 · 25.0%
La
1.00 · 8.3%
Er
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-3.0247
eV/atom
Corrected total energy
-83.0014
eV
Raw total energy
-78.7877
eV

Electronic Structure

Indirect band gap
3.5302
eV
Direct band gap
3.5450
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_423_spg2

Decomposition

RbErO2 RbLaO2

Computed at

2024-08-24 23:56:17.979513

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: agm033505817).

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 agm033505817
data_agm033505817
_cell_length_a     8.54825
_cell_length_b     8.54825
_cell_length_c     7.75597
_cell_angle_alpha  70.68078
_cell_angle_beta   70.68078
_cell_angle_gamma  24.04731
_cell_volume       217.33216
_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 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.16873 0.16873 0.17084 1.00000
  Rb3 Rb 0.83127 0.83127 0.82916 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.16977 0.16977 0.66083 1.00000
  Er2 Er 0.83023 0.83023 0.33917 1.00000
  O1 O 0.65672 0.65672 0.86288 1.00000
  O2 O 0.31511 0.31511 0.54158 1.00000
  O3 O 0.34328 0.34328 0.13712 1.00000
  O4 O 0.97736 0.97736 0.22442 1.00000
  O5 O 0.02264 0.02264 0.77558 1.00000
  O6 O 0.68489 0.68489 0.45842 1.00000
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