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KMoO3

Alexandria ALEX

Alex-ID: agm005751070 · Space group: Cmcm (#63)

Basic Information

Formula
KMoO3
Alex-ID
agm005751070
Elements
3
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
460.25
ų
Cell a
5.5979
Å
Cell b
6.2753
Å
Cell c
13.1022
Å
α angle
89.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMoO3
K
4.00 · 20.0%
Mo
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-2.2090
eV/atom
Corrected total energy
-151.4124
eV
Raw total energy
-128.8609
eV

Electronic Structure

Indirect band gap
2.9205
eV
Direct band gap
2.9599
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC3_4405_spg63

Decomposition

K2MoO4 MoO2

Computed at

2023-07-05 10:09:57.042936

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: agm005751070).

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 agm005751070
data_agm005751070
_cell_length_a     5.59792
_cell_length_b     6.27527
_cell_length_c     13.10220
_cell_angle_alpha  89.67143
_cell_angle_beta   90.00002
_cell_angle_gamma  90.00000
_cell_volume       460.25260
_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 0.75001 0.49795 0.11007 1.00000
  K2 K 0.24999 0.50205 0.88993 1.00000
  K3 K 0.25001 0.00205 0.38993 1.00000
  K4 K 0.74999 0.99795 0.61007 1.00000
  Mo1 Mo 0.75000 0.49963 0.44620 1.00000
  Mo2 Mo 0.25000 0.50037 0.55380 1.00000
  Mo3 Mo 0.25000 0.00037 0.05380 1.00000
  Mo4 Mo 0.75000 0.99963 0.94620 1.00000
  O1 O 0.00010 0.29927 0.50075 1.00000
  O2 O 0.99990 0.70073 0.49925 1.00000
  O3 O 0.50010 0.20073 0.99925 1.00000
  O4 O 0.49990 0.79927 0.00075 1.00000
  O5 O 0.49991 0.29925 0.50076 1.00000
  O6 O 0.50009 0.70075 0.49924 1.00000
  O7 O 0.99991 0.20075 0.99924 1.00000
  O8 O 0.00009 0.79925 0.00076 1.00000
  O9 O 0.75003 0.49844 0.31252 1.00000
  O10 O 0.24997 0.50156 0.68748 1.00000
  O11 O 0.25003 0.00156 0.18748 1.00000
  O12 O 0.74997 0.99844 0.81252 1.00000
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