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K3Y2MnO6

Alexandria ALEX

Alex-ID: agm004623977 · Space group: C2/m (#12)

Basic Information

Formula
K3Y2MnO6
Alex-ID
agm004623977
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.57
ų
Cell a
5.9010
Å
Cell b
5.9010
Å
Cell c
6.5017
Å
α angle
98.24
°
β angle
98.24
°
γ angle
121.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Y2MnO6
K
3.00 · 25.0%
Y
2.00 · 16.7%
Mn
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0704
eV/atom
Formation energy
-2.6436
eV/atom
Corrected total energy
-86.8748
eV
Raw total energy
-80.9802
eV

Electronic Structure

Indirect band gap
1.0464
eV
Direct band gap
1.0708
eV
DOS at Fermi level
-0.0315
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

KMnO2 KYO2

Computed at

2022-06-28 11:08:31.480489

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: agm004623977).

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 agm004623977
data_agm004623977
_cell_length_a     5.90099
_cell_length_b     5.90099
_cell_length_c     6.50171
_cell_angle_alpha  98.23590
_cell_angle_beta   98.23590
_cell_angle_gamma  121.04741
_cell_volume       185.56552
_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 0.16214 0.83786 0.50000 1.00000
  K2 K 0.83786 0.16214 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.33025 0.66975 0.00000 1.00000
  Y2 Y 0.66975 0.33025 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  O1 O 0.93687 0.60931 0.80872 1.00000
  O2 O 0.76027 0.76027 0.16771 1.00000
  O3 O 0.06313 0.39069 0.19128 1.00000
  O4 O 0.60931 0.93687 0.80872 1.00000
  O5 O 0.23973 0.23973 0.83229 1.00000
  O6 O 0.39069 0.06313 0.19128 1.00000
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