CsNa3U4(MoO10)2

Alexandria ALEX

Alex-ID: agm005255972 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

CsNa3U4(MoO10)2

Alex-ID

agm005255972

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

514.30

Å³

Cell a

6.6783

Cell b

6.9305

Cell c

11.5672

α angle

83.93

β angle

77.08

γ angle

81.23

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsNa3U4(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

0.0015

eV/atom

Formation energy

-2.9750

eV/atom

Corrected total energy

-260.0428

Raw total energy

-238.9350

Electronic Structure

Indirect band gap

1.7757

Direct band gap

1.7887

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D4E20_0_spg2

Decomposition

Cs4U3Mo3O20 Na2Mo2O7 Na2U2O7 UO3

Computed at

2022-12-13 05:24:29.276525

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: agm005255972).

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 agm005255972
data_agm005255972
_cell_length_a     6.67831
_cell_length_b     6.93051
_cell_length_c     11.56724
_cell_angle_alpha  83.93034
_cell_angle_beta   77.08194
_cell_angle_gamma  81.23110
_cell_volume       514.30049
_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 0.00000 0.50000 0.00000 1.00000
  Na1 Na 0.94401 0.02952 0.33412 1.00000
  Na2 Na 0.05599 0.97048 0.66588 1.00000
  Na3 Na 0.00000 0.50000 0.50000 1.00000
  U1 U 0.50737 0.24150 0.56315 1.00000
  U2 U 0.49263 0.75850 0.43685 1.00000
  U3 U 0.46578 0.26877 0.24547 1.00000
  U4 U 0.53422 0.73123 0.75453 1.00000
  Mo1 Mo 0.39446 0.83006 0.10162 1.00000
  Mo2 Mo 0.60554 0.16994 0.89838 1.00000
  O1 O 0.55642 0.84573 0.94445 1.00000
  O2 O 0.44358 0.15427 0.05555 1.00000
  O3 O 0.53342 0.08237 0.39791 1.00000
  O4 O 0.46658 0.91763 0.60209 1.00000
  O5 O 0.79840 0.19860 0.52904 1.00000
  O6 O 0.20160 0.80140 0.47096 1.00000
  O7 O 0.21776 0.27958 0.60404 1.00000
  O8 O 0.78224 0.72042 0.39596 1.00000
  O9 O 0.47922 0.89047 0.23249 1.00000
  O10 O 0.52078 0.10953 0.76751 1.00000
  O11 O 0.18109 0.27556 0.29543 1.00000
  O12 O 0.81891 0.72444 0.70457 1.00000
  O13 O 0.52758 0.54053 0.60861 1.00000
  O14 O 0.47242 0.45947 0.39139 1.00000
  O15 O 0.74855 0.25481 0.18890 1.00000
  O16 O 0.25145 0.74519 0.81110 1.00000
  O17 O 0.42162 0.56611 0.12797 1.00000
  O18 O 0.57838 0.43389 0.87203 1.00000
  O19 O 0.12752 0.89619 0.11813 1.00000
  O20 O 0.87248 0.10381 0.88187 1.00000

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