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K3MnO4

Alexandria ALEX

Alex-ID: agm002298091 · Space group: C2 (#5)

Basic Information

Formula
K3MnO4
Alex-ID
agm002298091
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
158.88
ų
Cell a
6.3655
Å
Cell b
6.0254
Å
Cell c
6.0254
Å
α angle
64.43
°
β angle
56.79
°
γ angle
56.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3MnO4
K
3.00 · 37.5%
Mn
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-1.7787
eV/atom
Corrected total energy
-46.5388
eV
Raw total energy
-42.0488
eV

Electronic Structure

Indirect band gap
2.0209
eV
Direct band gap
2.0256
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

K3MnO4

Computed at

2018-09-27 15:54:32

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: agm002298091).

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 agm002298091
data_agm002298091
_cell_length_a     6.36546
_cell_length_b     6.02544
_cell_length_c     6.02544
_cell_angle_alpha  64.42895
_cell_angle_beta   56.78759
_cell_angle_gamma  56.78759
_cell_volume       158.88198
_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 0.76073 0.71284 0.78324 1.00000
  K2 K 1.00000 0.92370 0.07630 1.00000
  K3 K 0.23927 0.21676 0.28716 1.00000
  Mn1 Mn 0.50000 0.49697 0.50303 1.00000
  O1 O 0.23149 0.50619 0.81788 1.00000
  O2 O 0.76851 0.18212 0.49381 1.00000
  O3 O 0.38168 0.57749 0.26706 1.00000
  O4 O 0.61832 0.73294 0.42251 1.00000
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