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RbLa2ZnO5

Alexandria ALEX

Alex-ID: agm005145339 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
RbLa2ZnO5
Alex-ID
agm005145339
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
288.31
ų
Cell a
7.0035
Å
Cell b
7.0035
Å
Cell c
7.6861
Å
α angle
117.10
°
β angle
117.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLa2ZnO5
Rb
2.00 · 11.1%
La
4.00 · 22.2%
Zn
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1040
eV/atom
Formation energy
-2.7555
eV/atom
Corrected total energy
-123.3828
eV
Raw total energy
-116.3599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3640
Total magnetisation
1.9708
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Rb2Zn3O4 Rb2O3 La2O3 ZnO

Computed at

2023-01-17 16:55:06.913969

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: agm005145339).

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 agm005145339
data_agm005145339
_cell_length_a     7.00351
_cell_length_b     7.00351
_cell_length_c     7.68608
_cell_angle_alpha  117.10336
_cell_angle_beta   117.10336
_cell_angle_gamma  90.00000
_cell_volume       288.31225
_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 0.25000 0.25000 0.50000 1.00000
  Rb2 Rb 0.75000 0.75000 0.50000 1.00000
  La1 La 0.17677 0.32323 0.00000 1.00000
  La2 La 0.67677 0.17677 0.00000 1.00000
  La3 La 0.32323 0.82323 1.00000 1.00000
  La4 La 0.82323 0.67677 0.00000 1.00000
  Zn1 Zn 0.25000 0.75000 0.50000 1.00000
  Zn2 Zn 0.75000 0.25000 0.50000 1.00000
  O1 O 0.99094 0.49094 0.25157 1.00000
  O2 O 0.73937 0.23937 0.74843 1.00000
  O3 O 0.00906 0.50906 0.74843 1.00000
  O4 O 0.23937 0.00906 0.74843 1.00000
  O5 O 0.50906 0.73937 0.74843 1.00000
  O6 O 0.76063 0.99094 0.25157 1.00000
  O7 O 0.49094 0.26063 0.25157 1.00000
  O8 O 0.26063 0.76063 0.25157 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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