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K3Mn2CrO6

Alexandria ALEX

Alex-ID: agm010954075 · Space group: C2/m (#12)

Basic Information

Formula
K3Mn2CrO6
Alex-ID
agm010954075
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.98
ų
Cell a
9.3326
Å
Cell b
9.3326
Å
Cell c
6.4556
Å
α angle
76.84
°
β angle
76.84
°
γ angle
18.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Mn2CrO6
K
3.00 · 25.0%
Mn
2.00 · 16.7%
Cr
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-1.9734
eV/atom
Corrected total energy
-84.6991
eV
Raw total energy
-75.1106
eV

Electronic Structure

Indirect band gap
1.0808
eV
Direct band gap
1.3187
eV
DOS at Fermi level
-0.0060
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

AB2C3D6_89_spg12

Decomposition

KMnO2 KCrO2

Computed at

2024-03-07 11:41:25.076311

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: agm010954075).

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 agm010954075
data_agm010954075
_cell_length_a     9.33260
_cell_length_b     9.33260
_cell_length_c     6.45560
_cell_angle_alpha  76.84118
_cell_angle_beta   76.84118
_cell_angle_gamma  18.54234
_cell_volume       173.98187
_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 0.32765 0.32765 0.77185 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  K3 K 0.67235 0.67235 0.22815 1.00000
  Mn1 Mn 0.85874 0.85874 0.22148 1.00000
  Mn2 Mn 0.14126 0.14126 0.77852 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  O1 O 0.93678 0.93678 0.91663 1.00000
  O2 O 0.57963 0.57963 0.70535 1.00000
  O3 O 0.29241 0.29241 0.20190 1.00000
  O4 O 0.06322 0.06322 0.08337 1.00000
  O5 O 0.70759 0.70759 0.79810 1.00000
  O6 O 0.42037 0.42037 0.29465 1.00000
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