K2MnNb(MoO4)4

Alexandria ALEX

Alex-ID: agm010255372 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

K2MnNb(MoO4)4

Alex-ID

agm010255372

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

446.33

Å³

Cell a

9.5093

Cell b

9.5093

Cell c

10.2549

α angle

57.31

β angle

57.31

γ angle

35.77

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2MnNb(MoO4)4

2.00 · 8.3%

1.00 · 4.2%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0393

eV/atom

Formation energy

-2.2627

eV/atom

Corrected total energy

-198.4052

Raw total energy

-171.3637

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0596

DOS at Fermi level

2.0133

Total magnetisation

5.6083

μB

Additional Information

Prototype ID

ABC2D4E16_6_spg12

Decomposition

Nb12MoO33 K2Mn2(MoO4)3 MnMoO4 K2Mo3O10 MoO2

Computed at

2024-07-25 00:53:12.869779

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: agm010255372).

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 agm010255372
data_agm010255372
_cell_length_a     9.50928
_cell_length_b     9.50928
_cell_length_c     10.25490
_cell_angle_alpha  57.31150
_cell_angle_beta   57.31150
_cell_angle_gamma  35.77265
_cell_volume       446.33437
_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 0.75765 0.75765 0.25339 1.00000
  K2 K 0.24235 0.24235 0.74661 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Mo1 Mo 0.87665 0.87665 0.79231 1.00000
  Mo2 Mo 0.37579 0.37579 0.29844 1.00000
  Mo3 Mo 0.12335 0.12335 0.20769 1.00000
  Mo4 Mo 0.62421 0.62421 0.70156 1.00000
  O1 O 0.76010 0.76010 0.88815 1.00000
  O2 O 0.25818 0.25818 0.41563 1.00000
  O3 O 0.23990 0.23990 0.11185 1.00000
  O4 O 0.74182 0.74182 0.58437 1.00000
  O5 O 0.17813 0.67067 0.66001 1.00000
  O6 O 0.66391 0.16305 0.17770 1.00000
  O7 O 0.67067 0.17813 0.66001 1.00000
  O8 O 0.16305 0.66391 0.17770 1.00000
  O9 O 0.90523 0.90523 0.93278 1.00000
  O10 O 0.41394 0.41394 0.43487 1.00000
  O11 O 0.82187 0.32933 0.33999 1.00000
  O12 O 0.33609 0.83695 0.82230 1.00000
  O13 O 0.32933 0.82187 0.33999 1.00000
  O14 O 0.83695 0.33609 0.82230 1.00000
  O15 O 0.09477 0.09477 0.06722 1.00000
  O16 O 0.58606 0.58606 0.56513 1.00000

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