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K4Rb2Mn2O5

Alexandria ALEX

Alex-ID: agm008598636 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
K4Rb2Mn2O5
Alex-ID
agm008598636
Elements
4
Sites
26
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
589.53
ų
Cell a
6.9429
Å
Cell b
6.9429
Å
Cell c
12.2298
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Rb2Mn2O5
K
8.00 · 30.8%
Rb
4.00 · 15.4%
Mn
4.00 · 15.4%
O
10.00 · 38.5%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-1.5175
eV/atom
Corrected total energy
-138.4020
eV
Raw total energy
-124.6556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7114
Total magnetisation
19.9312
μB

Additional Information

Prototype ID

A2B2C4D5_1_spg136

Decomposition

K3MnO3 Rb3MnO3 K2Mn2O3 Rb

Computed at

2024-10-31 15:45:12.724169

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: agm008598636).

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 agm008598636
data_agm008598636
_cell_length_a     6.94291
_cell_length_b     6.94291
_cell_length_c     12.22983
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       589.52745
_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
  K1 K 0.00000 0.00000 0.22064 1.00000
  K2 K 0.00000 0.00000 0.77936 1.00000
  K3 K 0.50000 0.50000 0.72064 1.00000
  K4 K 0.50000 0.50000 0.27936 1.00000
  K5 K 0.00000 0.50000 0.25000 1.00000
  K6 K 0.00000 0.50000 0.75000 1.00000
  K7 K 0.50000 0.00000 0.25000 1.00000
  K8 K 0.50000 0.00000 0.75000 1.00000
  Rb1 Rb 0.32445 0.67555 0.00000 1.00000
  Rb2 Rb 0.67555 0.32445 0.00000 1.00000
  Rb3 Rb 0.82445 0.82445 0.50000 1.00000
  Rb4 Rb 0.17555 0.17555 0.50000 1.00000
  Mn1 Mn 0.79601 0.79601 0.00000 1.00000
  Mn2 Mn 0.70399 0.29601 0.50000 1.00000
  Mn3 Mn 0.20399 0.20399 0.00000 1.00000
  Mn4 Mn 0.29601 0.70399 0.50000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.50000 0.50000 0.50000 1.00000
  O3 O 0.29356 0.29356 0.14345 1.00000
  O4 O 0.70644 0.70644 0.85655 1.00000
  O5 O 0.70644 0.70644 0.14345 1.00000
  O6 O 0.20644 0.79356 0.64345 1.00000
  O7 O 0.20644 0.79356 0.35655 1.00000
  O8 O 0.29356 0.29356 0.85655 1.00000
  O9 O 0.79356 0.20644 0.35655 1.00000
  O10 O 0.79356 0.20644 0.64345 1.00000
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