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KRbMnO3

Alexandria ALEX

Alex-ID: agm002300971 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
KRbMnO3
Alex-ID
agm002300971
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
201.94
ų
Cell a
5.5274
Å
Cell b
6.1872
Å
Cell c
7.0893
Å
α angle
56.40
°
β angle
89.93
°
γ angle
89.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRbMnO3
K
2.00 · 16.7%
Mn
2.00 · 16.7%
O
6.00 · 50.0%
Rb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-1.7948
eV/atom
Corrected total energy
-73.7657
eV
Raw total energy
-66.1903
eV

Electronic Structure

Indirect band gap
0.5503
eV
Direct band gap
0.6009
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD3_146_spg11

Decomposition

KMnO2 K3MnO4 Rb3MnO4

Computed at

2018-11-18 10:03:35

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: agm002300971).

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 agm002300971
data_agm002300971
_cell_length_a     5.52740
_cell_length_b     6.18716
_cell_length_c     7.08934
_cell_angle_alpha  56.40226
_cell_angle_beta   89.93100
_cell_angle_gamma  89.69932
_cell_volume       201.94183
_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 0.74807 0.66568 0.80975 1.00000
  K2 K 0.25195 0.33432 0.19025 1.00000
  Mn1 Mn 0.25010 0.00880 0.93130 1.00000
  Mn2 Mn 0.74992 0.99120 0.06870 1.00000
  O1 O 0.00037 0.75619 0.09687 1.00000
  O2 O 0.49873 0.24403 0.90196 1.00000
  O3 O 0.25094 0.05756 0.65633 1.00000
  O4 O 0.99964 0.24381 0.90313 1.00000
  O5 O 0.50129 0.75597 0.09804 1.00000
  O6 O 0.74908 0.94244 0.34367 1.00000
  Rb1 Rb 0.75106 0.32070 0.48628 1.00000
  Rb2 Rb 0.24896 0.67930 0.51372 1.00000
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