Cs4U3Mo3O20

Alexandria ALEX

Alex-ID: agm005221906 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Cs4U3Mo3O20

Alex-ID

agm005221906

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

604.32

Å³

Cell a

7.7863

Cell b

8.0612

Cell c

9.8548

α angle

79.50

β angle

83.54

γ angle

88.35

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs4U3Mo3O20

4.00 · 13.3%

3.00 · 10.0%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.8066

eV/atom

Corrected total energy

-253.1449

Raw total energy

-228.5061

Electronic Structure

Indirect band gap

2.0777

Direct band gap

2.0803

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B3C4D20_0_spg1

Decomposition

Cs4U3Mo3O20

Computed at

2023-05-02 20:50:23.012516

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: agm005221906).

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 agm005221906
data_agm005221906
_cell_length_a     7.78633
_cell_length_b     8.06118
_cell_length_c     9.85484
_cell_angle_alpha  79.50338
_cell_angle_beta   83.53996
_cell_angle_gamma  88.34626
_cell_volume       604.32370
_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 0.36492 0.25552 0.73951 1.00000
  Cs2 Cs 0.48793 0.78715 0.03804 1.00000
  Cs3 Cs 0.47878 0.25183 0.26208 1.00000
  Cs4 Cs 0.68886 0.71213 0.50380 1.00000
  U1 U 0.98408 0.53579 0.15745 1.00000
  U2 U 0.97586 0.02106 0.14732 1.00000
  U3 U 0.00894 0.85301 0.80454 1.00000
  Mo1 Mo 0.85931 0.34581 0.88216 1.00000
  Mo2 Mo 0.19921 0.72738 0.44735 1.00000
  Mo3 Mo 0.91223 0.20018 0.50153 1.00000
  O1 O 0.74271 0.97237 0.18668 1.00000
  O2 O 0.96587 0.54652 0.90472 1.00000
  O3 O 0.68520 0.19845 0.53970 1.00000
  O4 O 0.05554 0.73549 0.60633 1.00000
  O5 O 0.04211 0.09491 0.63695 1.00000
  O6 O 0.98965 0.39773 0.39492 1.00000
  O7 O 0.75182 0.57385 0.20660 1.00000
  O8 O 0.99547 0.80150 0.03406 1.00000
  O9 O 0.21042 0.06408 0.11203 1.00000
  O10 O 0.87785 0.37853 0.69792 1.00000
  O11 O 0.95240 0.12155 0.90851 1.00000
  O12 O 0.34646 0.89448 0.41639 1.00000
  O13 O 0.90910 0.29333 0.10906 1.00000
  O14 O 0.63433 0.34959 0.92837 1.00000
  O15 O 0.21796 0.49839 0.11959 1.00000
  O16 O 0.77485 0.85285 0.79052 1.00000
  O17 O 0.24531 0.86054 0.80501 1.00000
  O18 O 0.06995 0.74298 0.29717 1.00000
  O19 O 0.32875 0.54286 0.47263 1.00000
  O20 O 0.95260 0.05508 0.38098 1.00000

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