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K14Mn2O9

Alexandria ALEX

Alex-ID: agm005583095 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
K14Mn2O9
Alex-ID
agm005583095
Elements
3
Sites
25
Space group
P-3 (#147)
Crystal system
trigonal
Volume
534.92
ų
Cell a
7.5981
Å
Cell b
7.5981
Å
Cell c
10.6991
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K14Mn2O9
K
14.00 · 56.0%
Mn
2.00 · 8.0%
O
9.00 · 36.0%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-1.3988
eV/atom
Corrected total energy
-113.3645
eV
Raw total energy
-103.6821
eV

Electronic Structure

Indirect band gap
0.9762
eV
Direct band gap
1.0060
eV
DOS at Fermi level
-0.1858
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

A2B9C14_0_spg147

Decomposition

K6MnO4 K2O

Computed at

2023-06-08 23:48:08.851049

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: agm005583095).

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 agm005583095
data_agm005583095
_cell_length_a     7.59811
_cell_length_b     7.59811
_cell_length_c     10.69914
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       534.92274
_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 0.02808 0.66848 0.90616 1.00000
  K2 K 0.31302 0.93022 0.59409 1.00000
  K3 K 0.06978 0.38280 0.59409 1.00000
  K4 K 0.00000 0.00000 0.25119 1.00000
  K5 K 0.00000 0.00000 0.74881 1.00000
  K6 K 0.33152 0.35961 0.90616 1.00000
  K7 K 0.64039 0.97192 0.90616 1.00000
  K8 K 0.38280 0.31302 0.40591 1.00000
  K9 K 0.61720 0.68698 0.59409 1.00000
  K10 K 0.35961 0.02808 0.09384 1.00000
  K11 K 0.66848 0.64039 0.09384 1.00000
  K12 K 0.93022 0.61720 0.40591 1.00000
  K13 K 0.68698 0.06978 0.40591 1.00000
  K14 K 0.97192 0.33152 0.09384 1.00000
  Mn1 Mn 0.33333 0.66667 0.26759 1.00000
  Mn2 Mn 0.66667 0.33333 0.73241 1.00000
  O1 O 0.29893 0.91766 0.33433 1.00000
  O2 O 0.08234 0.38127 0.33433 1.00000
  O3 O 0.33333 0.66667 0.06637 1.00000
  O4 O 0.00000 0.00000 0.00000 1.00000
  O5 O 0.38127 0.29893 0.66567 1.00000
  O6 O 0.61873 0.70107 0.33433 1.00000
  O7 O 0.66667 0.33333 0.93363 1.00000
  O8 O 0.91766 0.61873 0.66567 1.00000
  O9 O 0.70107 0.08234 0.66567 1.00000
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