K6MnFe3(SbO6)2

Alexandria ALEX

Alex-ID: agm010854979 · Space group: P2 (#3)

Alexandria Database API

Basic Information

Formula

K6MnFe3(SbO6)2

Alex-ID

agm010854979

Elements

Sites

Space group

P2 (#3)

Crystal system

monoclinic

Volume

337.39

Å³

Cell a

9.8612

Cell b

5.6349

Cell c

6.3418

α angle

73.22

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K6MnFe3(SbO6)2

6.00 · 25.0%

1.00 · 4.2%

3.00 · 12.5%

2.00 · 8.3%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0307

eV/atom

Formation energy

-1.8744

eV/atom

Corrected total energy

-153.9004

Raw total energy

-135.5931

Electronic Structure

Indirect band gap

1.6037

Direct band gap

1.7339

DOS at Fermi level

0.0000

Total magnetisation

16.9153

μB

Additional Information

Prototype ID

AB2C3D6E12_4_spg3

Decomposition

KFeO2 K4Sb2O5 K3SbO4 Mn(FeO2)2 K3SbO3

Computed at

2024-04-08 03:37:12

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: agm010854979).

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 agm010854979
data_agm010854979
_cell_length_a     9.86117
_cell_length_b     5.63487
_cell_length_c     6.34180
_cell_angle_alpha  73.22025
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.38667
_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 0.99895 0.50000 0.00000 1.00000
  K2 K 0.82488 0.00000 0.00000 1.00000
  K3 K 0.17365 0.00000 0.00000 1.00000
  K4 K 0.50184 0.00000 0.00000 1.00000
  K5 K 0.32352 0.50000 0.00000 1.00000
  K6 K 0.67593 0.50000 0.00000 1.00000
  Mn1 Mn 0.33505 0.00000 0.50000 1.00000
  Fe1 Fe 0.16601 0.50000 0.50000 1.00000
  Fe2 Fe 0.83384 0.50000 0.50000 1.00000
  Fe3 Fe 0.66781 0.00000 0.50000 1.00000
  Sb1 Sb 0.99954 0.00000 0.50000 1.00000
  Sb2 Sb 0.50039 0.50000 0.50000 1.00000
  O1 O 0.15189 0.21771 0.32221 1.00000
  O2 O 0.99979 0.24442 0.68355 1.00000
  O3 O 0.99979 0.75558 0.31645 1.00000
  O4 O 0.84638 0.21564 0.32355 1.00000
  O5 O 0.15189 0.78229 0.67779 1.00000
  O6 O 0.84638 0.78436 0.67645 1.00000
  O7 O 0.65359 0.71715 0.32526 1.00000
  O8 O 0.50046 0.74186 0.68657 1.00000
  O9 O 0.50046 0.25814 0.31343 1.00000
  O10 O 0.34720 0.71400 0.32115 1.00000
  O11 O 0.65359 0.28285 0.67474 1.00000
  O12 O 0.34720 0.28600 0.67885 1.00000

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