CsK3U4(MoO10)2

Alexandria ALEX

Alex-ID: agm010849243 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

CsK3U4(MoO10)2

Alex-ID

agm010849243

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

563.69

Å³

Cell a

7.0091

Cell b

7.2562

Cell c

11.4684

α angle

78.34

β angle

84.14

γ angle

81.74

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsK3U4(MoO10)2

1.00 · 3.3%

3.00 · 10.0%

4.00 · 13.3%

2.00 · 6.7%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-3.0101

eV/atom

Corrected total energy

-260.4463

Raw total energy

-239.3385

Electronic Structure

Indirect band gap

1.8165

Direct band gap

1.8231

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D4E20_0_spg2

Decomposition

CsK3U4(MoO10)2

Computed at

2024-11-05 23:31:55.092147

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: agm010849243).

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 agm010849243
data_agm010849243
_cell_length_a     7.00913
_cell_length_b     7.25615
_cell_length_c     11.46839
_cell_angle_alpha  78.33576
_cell_angle_beta   84.14407
_cell_angle_gamma  81.73541
_cell_volume       563.69245
_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
  Cs1 Cs 0.50000 0.00000 0.00000 1.00000
  K1 K 0.97479 0.04873 0.68369 1.00000
  K2 K 0.02521 0.95127 0.31631 1.00000
  K3 K 0.50000 0.00000 0.50000 1.00000
  U1 U 0.76039 0.48705 0.43663 1.00000
  U2 U 0.23961 0.51295 0.56337 1.00000
  U3 U 0.72377 0.53942 0.75575 1.00000
  U4 U 0.27623 0.46058 0.24425 1.00000
  Mo1 Mo 0.17423 0.60312 0.90384 1.00000
  Mo2 Mo 0.82577 0.39688 0.09616 1.00000
  O1 O 0.15704 0.43916 0.05309 1.00000
  O2 O 0.84296 0.56084 0.94691 1.00000
  O3 O 0.91366 0.48149 0.60252 1.00000
  O4 O 0.08634 0.51851 0.39748 1.00000
  O5 O 0.80094 0.22156 0.47190 1.00000
  O6 O 0.19906 0.77844 0.52810 1.00000
  O7 O 0.72351 0.74974 0.38948 1.00000
  O8 O 0.27649 0.25026 0.61052 1.00000
  O9 O 0.10827 0.53853 0.76802 1.00000
  O10 O 0.89173 0.46147 0.23198 1.00000
  O11 O 0.71109 0.80119 0.70995 1.00000
  O12 O 0.28891 0.19881 0.29005 1.00000
  O13 O 0.46084 0.47021 0.39105 1.00000
  O14 O 0.53916 0.52979 0.60895 1.00000
  O15 O 0.73108 0.28125 0.81481 1.00000
  O16 O 0.26892 0.71875 0.18519 1.00000
  O17 O 0.43349 0.58747 0.87388 1.00000
  O18 O 0.56651 0.41253 0.12612 1.00000
  O19 O 0.10524 0.84474 0.90365 1.00000
  O20 O 0.89476 0.15526 0.09635 1.00000

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