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K2Mn2CrO6

Alexandria ALEX

Alex-ID: agm010909668 · Space group: Cm (#8)

Basic Information

Formula
K2Mn2CrO6
Alex-ID
agm010909668
Elements
4
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
149.62
ų
Cell a
7.9831
Å
Cell b
7.9831
Å
Cell c
7.0547
Å
α angle
64.42
°
β angle
64.42
°
γ angle
21.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Mn2CrO6
K
2.00 · 18.2%
Mn
2.00 · 18.2%
Cr
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-2.0440
eV/atom
Corrected total energy
-82.4006
eV
Raw total energy
-72.8121
eV

Electronic Structure

Indirect band gap
0.6298
eV
Direct band gap
0.6800
eV
DOS at Fermi level
-0.1667
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C2D6_1591_spg8

Decomposition

MnCr2O4 KMnO2 K2CrO4 Mn3O4

Computed at

2024-03-17 21:09:19.084293

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: agm010909668).

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 agm010909668
data_agm010909668
_cell_length_a     7.98311
_cell_length_b     7.98311
_cell_length_c     7.05474
_cell_angle_alpha  64.41703
_cell_angle_beta   64.41703
_cell_angle_gamma  21.74828
_cell_volume       149.62067
_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 0.45332 0.45332 0.60311 1.00000
  K2 K 0.20161 0.20161 0.08738 1.00000
  Mn1 Mn 0.66635 0.66635 0.65014 1.00000
  Mn2 Mn 0.99729 0.99729 0.00524 1.00000
  Cr1 Cr 0.33389 0.33389 0.34030 1.00000
  O1 O 0.41024 0.41024 0.02117 1.00000
  O2 O 0.08729 0.08729 0.64295 1.00000
  O3 O 0.74419 0.74419 0.34941 1.00000
  O4 O 0.24783 0.24783 0.65976 1.00000
  O5 O 0.91753 0.91753 0.34311 1.00000
  O6 O 0.58897 0.58897 0.96410 1.00000
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