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RbLa2MnO5

Alexandria ALEX

Alex-ID: agm005175706 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
RbLa2MnO5
Alex-ID
agm005175706
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
283.37
ų
Cell a
6.9695
Å
Cell b
6.9695
Å
Cell c
7.6368
Å
α angle
117.15
°
β angle
117.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLa2MnO5
Rb
2.00 · 11.1%
La
4.00 · 22.2%
Mn
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2778
eV/atom
Formation energy
-2.7284
eV/atom
Corrected total energy
-138.6776
eV
Raw total energy
-128.2930
eV

Electronic Structure

Indirect band gap
0.3886
eV
Direct band gap
0.4112
eV
DOS at Fermi level
-0.3037
Total magnetisation
3.9919
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

RbMnO2 La2O3

Computed at

2023-01-17 13:35:30.708593

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: agm005175706).

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 agm005175706
data_agm005175706
_cell_length_a     6.96949
_cell_length_b     6.96949
_cell_length_c     7.63683
_cell_angle_alpha  117.14911
_cell_angle_beta   117.14911
_cell_angle_gamma  90.00000
_cell_volume       283.37435
_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 0.18044 0.31956 0.00000 1.00000
  La2 La 0.68044 0.18044 1.00000 1.00000
  La3 La 0.31956 0.81956 0.00000 1.00000
  La4 La 0.81956 0.68044 0.00000 1.00000
  Mn1 Mn 0.25000 0.75000 0.50000 1.00000
  Mn2 Mn 0.75000 0.25000 0.50000 1.00000
  O1 O 0.00304 0.50304 0.26000 1.00000
  O2 O 0.74303 0.24303 0.74000 1.00000
  O3 O 0.99696 0.49696 0.74000 1.00000
  O4 O 0.24303 0.99696 0.74000 1.00000
  O5 O 0.49696 0.74303 0.74000 1.00000
  O6 O 0.75697 0.00304 0.26000 1.00000
  O7 O 0.50304 0.25697 0.26000 1.00000
  O8 O 0.25697 0.75697 0.26000 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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