K2(MoO3)3

Alexandria ALEX

Alex-ID: agm005607208 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

K2(MoO3)3

Alex-ID

agm005607208

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

541.15

Å³

Cell a

8.8974

Cell b

8.8226

Cell c

8.8226

α angle

114.84

β angle

105.89

γ angle

105.89

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2(MoO3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.1559

eV/atom

Formation energy

-2.0443

eV/atom

Corrected total energy

-215.8835

Raw total energy

-182.0563

Electronic Structure

Indirect band gap

0.3371

Direct band gap

0.3383

DOS at Fermi level

1.6506

Total magnetisation

4.0028

μB

Additional Information

Prototype ID

A2B3C9_29_spg12

Decomposition

K2Mo2O7 MoO2

Computed at

2023-06-14 12:24:35.034467

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: agm005607208).

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 agm005607208
data_agm005607208
_cell_length_a     8.89744
_cell_length_b     8.82259
_cell_length_c     8.82259
_cell_angle_alpha  114.84008
_cell_angle_beta   105.89238
_cell_angle_gamma  105.89239
_cell_volume       541.15423
_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 0.21014 0.57126 0.26335 1.00000
  K2 K 0.78986 0.73665 0.42874 1.00000
  K3 K 0.78986 0.42874 0.73665 1.00000
  K4 K 0.21014 0.26335 0.57126 1.00000
  Mo1 Mo 0.37916 0.17900 0.17900 1.00000
  Mo2 Mo 0.62084 0.82100 0.82100 1.00000
  Mo3 Mo 0.70561 0.05140 0.28215 1.00000
  Mo4 Mo 0.29439 0.71785 0.94860 1.00000
  Mo5 Mo 0.29439 0.94860 0.71785 1.00000
  Mo6 Mo 0.70561 0.28215 0.05140 1.00000
  O1 O 0.50000 0.18198 0.81802 1.00000
  O2 O 0.14256 0.51206 0.90674 1.00000
  O3 O 0.14256 0.90674 0.51206 1.00000
  O4 O 0.85744 0.48794 0.09326 1.00000
  O5 O 0.70764 0.69139 0.69139 1.00000
  O6 O 0.29236 0.30861 0.30861 1.00000
  O7 O 0.56708 0.36427 0.18690 1.00000
  O8 O 0.43292 0.81310 0.63573 1.00000
  O9 O 0.43292 0.63573 0.81310 1.00000
  O10 O 0.56708 0.18690 0.36427 1.00000
  O11 O 0.17788 0.74285 0.74285 1.00000
  O12 O 0.74896 0.89367 0.07165 1.00000
  O13 O 0.74896 0.07165 0.89367 1.00000
  O14 O 0.25104 0.10633 0.92835 1.00000
  O15 O 0.25104 0.92835 0.10633 1.00000
  O16 O 0.50000 0.81802 0.18198 1.00000
  O17 O 0.82212 0.25715 0.25715 1.00000
  O18 O 0.85744 0.09326 0.48794 1.00000

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