K5(MoO3)2

Alexandria ALEX

Alex-ID: agm005672835 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

K5(MoO3)2

Alex-ID

agm005672835

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

587.92

Å³

Cell a

6.7450

Cell b

6.7450

Cell c

13.5904

α angle

81.83

β angle

81.83

γ angle

75.13

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K5(MoO3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.1469

eV/atom

Formation energy

-1.7400

eV/atom

Corrected total energy

-159.0850

Raw total energy

-136.5335

Electronic Structure

Indirect band gap

1.1044

Direct band gap

1.2655

DOS at Fermi level

-0.0143

Total magnetisation

6.0000

μB

Additional Information

Prototype ID

A2B5C6_134_spg15

Decomposition

K4MoO5 K Mo

Computed at

2023-06-21 17:59:28.454188

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: agm005672835).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005672835
data_agm005672835
_cell_length_a     6.74500
_cell_length_b     6.74500
_cell_length_c     13.59036
_cell_angle_alpha  81.83265
_cell_angle_beta   81.83265
_cell_angle_gamma  75.13202
_cell_volume       587.91610
_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 0.70978 0.17223 0.98649 1.00000
  K2 K 0.82777 0.29022 0.51351 1.00000
  K3 K 0.29022 0.82777 0.01351 1.00000
  K4 K 0.17223 0.70978 0.48649 1.00000
  K5 K 0.81468 0.88033 0.70500 1.00000
  K6 K 0.11967 0.18532 0.79500 1.00000
  K7 K 0.18532 0.11967 0.29500 1.00000
  K8 K 0.88033 0.81468 0.20500 1.00000
  K9 K 0.47002 0.52998 0.75000 1.00000
  K10 K 0.52998 0.47002 0.25000 1.00000
  Mo1 Mo 0.33861 0.16576 0.55437 1.00000
  Mo2 Mo 0.83424 0.66139 0.94563 1.00000
  Mo3 Mo 0.66139 0.83424 0.44563 1.00000
  Mo4 Mo 0.16576 0.33861 0.05437 1.00000
  O1 O 0.14077 0.01249 0.61229 1.00000
  O2 O 0.98751 0.85923 0.88771 1.00000
  O3 O 0.85923 0.98751 0.38771 1.00000
  O4 O 0.01249 0.14077 0.11229 1.00000
  O5 O 0.48971 0.20724 0.65168 1.00000
  O6 O 0.79276 0.51029 0.84832 1.00000
  O7 O 0.51029 0.79276 0.34832 1.00000
  O8 O 0.20724 0.48971 0.15168 1.00000
  O9 O 0.71516 0.68008 0.56750 1.00000
  O10 O 0.31992 0.28484 0.93250 1.00000
  O11 O 0.28484 0.31992 0.43250 1.00000
  O12 O 0.68008 0.71516 0.06750 1.00000

Get direct link