K6Mn3Co(SbO6)2

Alexandria ALEX

Alex-ID: agm010852853 · Space group: P2 (#3)

Alexandria Database API

Basic Information

Formula

K6Mn3Co(SbO6)2

Alex-ID

agm010852853

Elements

Sites

Space group

P2 (#3)

Crystal system

monoclinic

Volume

330.55

Å³

Cell a

9.6834

Cell b

5.6204

Cell c

6.3592

α angle

72.76

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K6Mn3Co(SbO6)2

6.00 · 25.0%

3.00 · 12.5%

1.00 · 4.2%

2.00 · 8.3%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.2290

eV/atom

Formation energy

-1.6633

eV/atom

Corrected total energy

-148.9090

Raw total energy

-133.5650

Electronic Structure

Indirect band gap

0.7923

Direct band gap

0.8759

DOS at Fermi level

-0.1302

Total magnetisation

8.0006

μB

Additional Information

Prototype ID

AB2C3D6E12_4_spg3

Decomposition

K3SbO4 KMnSbO4 KMnO2 Co

Computed at

2024-04-08 02:45:39

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: agm010852853).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010852853
data_agm010852853
_cell_length_a     9.68336
_cell_length_b     5.62039
_cell_length_c     6.35917
_cell_angle_alpha  72.76119
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       330.54623
_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 0.99740 0.50000 0.50000 1.00000
  K2 K 0.82585 0.00000 0.50000 1.00000
  K3 K 0.17418 0.00000 0.50000 1.00000
  K4 K 0.50410 0.00000 0.50000 1.00000
  K5 K 0.32659 0.50000 0.50000 1.00000
  K6 K 0.67565 0.50000 0.50000 1.00000
  Mn1 Mn 0.16380 0.50000 0.00000 1.00000
  Mn2 Mn 0.82889 0.50000 0.00000 1.00000
  Mn3 Mn 0.66556 0.00000 0.00000 1.00000
  Co1 Co 0.33457 0.00000 0.00000 1.00000
  Sb1 Sb 0.99743 0.00000 0.00000 1.00000
  Sb2 Sb 0.50163 0.50000 0.00000 1.00000
  O1 O 0.15470 0.20852 0.81846 1.00000
  O2 O 0.99464 0.25106 0.17919 1.00000
  O3 O 0.99464 0.74894 0.82081 1.00000
  O4 O 0.84205 0.21645 0.82143 1.00000
  O5 O 0.15470 0.79148 0.18154 1.00000
  O6 O 0.84205 0.78355 0.17857 1.00000
  O7 O 0.66182 0.71276 0.82673 1.00000
  O8 O 0.50098 0.75290 0.17950 1.00000
  O9 O 0.50098 0.24710 0.82050 1.00000
  O10 O 0.34799 0.71938 0.81970 1.00000
  O11 O 0.66182 0.28724 0.17327 1.00000
  O12 O 0.34799 0.28062 0.18030 1.00000

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