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KMo(CO4)2

Alexandria ALEX

Alex-ID: agm004884865 · Space group: C2/m (#12)

Basic Information

Formula
KMo(CO4)2
Alex-ID
agm004884865
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.54
ų
Cell a
4.7281
Å
Cell b
4.7281
Å
Cell c
7.9860
Å
α angle
87.71
°
β angle
87.71
°
γ angle
64.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMo(CO4)2
K
1.00 · 8.3%
Mo
1.00 · 8.3%
C
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3046
eV/atom
Formation energy
-1.6157
eV/atom
Corrected total energy
-89.4353
eV
Raw total energy
-80.2860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
4.0609
Total magnetisation
1.0253
μB

Additional Information

Prototype ID

ABC2D8_34_spg12

Decomposition

K2Mo3O10 KO12 K2Mo2O7 CO2

Computed at

2022-12-19 07:59:44.502953

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: agm004884865).

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 agm004884865
data_agm004884865
_cell_length_a     4.72813
_cell_length_b     4.72813
_cell_length_c     7.98604
_cell_angle_alpha  87.70949
_cell_angle_beta   87.70949
_cell_angle_gamma  64.18740
_cell_volume       160.53764
_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 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  C1 C 0.63726 0.63726 0.19960 1.00000
  C2 C 0.36274 0.36274 0.80040 1.00000
  O1 O 0.68629 0.23688 0.83047 1.00000
  O2 O 0.77473 0.77473 0.07372 1.00000
  O3 O 0.68791 0.68791 0.35237 1.00000
  O4 O 0.31209 0.31209 0.64763 1.00000
  O5 O 0.22527 0.22527 0.92628 1.00000
  O6 O 0.23688 0.68629 0.83047 1.00000
  O7 O 0.76312 0.31371 0.16953 1.00000
  O8 O 0.31371 0.76312 0.16953 1.00000
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