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K3Na(MoO3)2

Alexandria ALEX

Alex-ID: agm044367016 · Space group: C2/m (#12)

Basic Information

Formula
K3Na(MoO3)2
Alex-ID
agm044367016
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.77
ų
Cell a
5.7686
Å
Cell b
5.7686
Å
Cell c
6.3860
Å
α angle
81.77
°
β angle
81.77
°
γ angle
121.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Na(MoO3)2
K
3.00 · 25.0%
Na
1.00 · 8.3%
Mo
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
-1.9685
eV/atom
Corrected total energy
-79.6587
eV
Raw total energy
-68.3830
eV

Electronic Structure

Indirect band gap
1.4094
eV
Direct band gap
1.4094
eV
DOS at Fermi level
-0.0003
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C3D6_317_spg12

Decomposition

K4MoO5 Na3MoO4 K2MoO4 Mo

Computed at

2024-10-15 13:34:38.972747

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: agm044367016).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm044367016
data_agm044367016
_cell_length_a     5.76855
_cell_length_b     5.76855
_cell_length_c     6.38602
_cell_angle_alpha  81.76743
_cell_angle_beta   81.76743
_cell_angle_gamma  121.24538
_cell_volume       173.76788
_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 0.84172 0.15828 0.50000 1.00000
  K2 K 0.15828 0.84172 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.66374 0.33626 0.00000 1.00000
  Mo2 Mo 0.33626 0.66374 0.00000 1.00000
  O1 O 0.55737 0.92968 0.18440 1.00000
  O2 O 0.69011 0.69011 0.81947 1.00000
  O3 O 0.44263 0.07032 0.81560 1.00000
  O4 O 0.92968 0.55737 0.18440 1.00000
  O5 O 0.30989 0.30989 0.18053 1.00000
  O6 O 0.07032 0.44263 0.81560 1.00000
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