K2U(MoO5)2

Alexandria ALEX

Alex-ID: agm011244044 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K2U(MoO5)2

Alex-ID

agm011244044

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

488.32

Å³

Cell a

7.5871

Cell b

7.7084

Cell c

8.6484

α angle

90.04

β angle

93.23

γ angle

104.74

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2U(MoO5)2

4.00 · 13.3%

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0063

eV/atom

Formation energy

-2.5855

eV/atom

Corrected total energy

-247.0388

Raw total energy

-218.8690

Electronic Structure

Indirect band gap

2.0992

Direct band gap

2.0992

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D10_43_spg2

Decomposition

K6U2Mo4O21 K2Mo3O10 UO3

Computed at

2024-12-05 14:27:59

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: agm011244044).

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 agm011244044
data_agm011244044
_cell_length_a     7.58713
_cell_length_b     7.70836
_cell_length_c     8.64837
_cell_angle_alpha  90.03868
_cell_angle_beta   93.22630
_cell_angle_gamma  104.73808
_cell_volume       488.31902
_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 0.39978 0.09093 0.79825 1.00000
  K2 K 0.57562 0.39415 0.21329 1.00000
  K3 K 0.60022 0.90907 0.20175 1.00000
  K4 K 0.42438 0.60585 0.78671 1.00000
  U1 U 0.00659 0.75069 0.02310 1.00000
  U2 U 0.99341 0.24931 0.97690 1.00000
  Mo1 Mo 0.85267 0.94594 0.63670 1.00000
  Mo2 Mo 0.85242 0.44392 0.63810 1.00000
  Mo3 Mo 0.14733 0.05406 0.36330 1.00000
  Mo4 Mo 0.14758 0.55608 0.36190 1.00000
  O1 O 0.91970 0.22748 0.69181 1.00000
  O2 O 0.37958 0.62010 0.32415 1.00000
  O3 O 0.84705 0.99520 0.43137 1.00000
  O4 O 0.75469 0.68592 0.04313 1.00000
  O5 O 0.08030 0.77252 0.30819 1.00000
  O6 O 0.85071 0.70682 0.63152 1.00000
  O7 O 0.14929 0.29318 0.36848 1.00000
  O8 O 0.15258 0.57198 0.57121 1.00000
  O9 O 0.25712 0.81107 0.99749 1.00000
  O10 O 0.98121 0.96931 0.85227 1.00000
  O11 O 0.24531 0.31408 0.95687 1.00000
  O12 O 0.97380 0.51781 0.85203 1.00000
  O13 O 0.74288 0.18893 0.00251 1.00000
  O14 O 0.62042 0.37990 0.67585 1.00000
  O15 O 0.84742 0.42802 0.42879 1.00000
  O16 O 0.62595 0.92246 0.68426 1.00000
  O17 O 0.01879 0.03069 0.14773 1.00000
  O18 O 0.15295 0.00480 0.56863 1.00000
  O19 O 0.02620 0.48219 0.14797 1.00000
  O20 O 0.37405 0.07754 0.31574 1.00000

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