Li2U(WO5)2

Alexandria ALEX

Alex-ID: agm005235992 · Space group: P2_12_12 (#18)

Alexandria Database API

Basic Information

Formula

Li2U(WO5)2

Alex-ID

agm005235992

Elements

Sites

Space group

P2_12_12 (#18)

Crystal system

orthorhombic

Volume

771.66

Å³

Cell a

7.6463

Cell b

7.7661

Cell c

12.9949

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2U(WO5)2

8.00 · 13.3%

4.00 · 6.7%

8.00 · 13.3%

40.00 · 66.7%

Energy & Stability

Energy above hull

0.0206

eV/atom

Formation energy

-2.6176

eV/atom

Corrected total energy

-519.4731

Raw total energy

-456.5735

Electronic Structure

Indirect band gap

1.4248

Direct band gap

1.4248

DOS at Fermi level

-0.0004

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D10_134_spg18

Decomposition

Li2WO4 UO3 WO3

Computed at

2024-10-18 08:12:16

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: agm005235992).

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 agm005235992
data_agm005235992
_cell_length_a     7.64626
_cell_length_b     7.76609
_cell_length_c     12.99488
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       771.65578
_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
  Li1 Li 0.00000 0.50000 0.23365 1.00000
  Li2 Li 0.50000 0.50000 0.26584 1.00000
  Li3 Li 0.74961 0.69848 0.25283 1.00000
  Li4 Li 0.24961 0.80152 0.74717 1.00000
  Li5 Li 0.00000 0.00000 0.73416 1.00000
  Li6 Li 0.50000 0.00000 0.76635 1.00000
  Li7 Li 0.75039 0.19848 0.74717 1.00000
  Li8 Li 0.25039 0.30152 0.25283 1.00000
  U1 U 0.00000 0.50000 0.76962 1.00000
  U2 U 0.50000 0.50000 0.73046 1.00000
  U3 U 0.00000 0.00000 0.26954 1.00000
  U4 U 0.50000 0.00000 0.23038 1.00000
  W1 W 0.25068 0.51266 0.49281 1.00000
  W2 W 0.75032 0.51556 0.00658 1.00000
  W3 W 0.25032 0.98444 0.99342 1.00000
  W4 W 0.75068 0.98734 0.50719 1.00000
  W5 W 0.74968 0.01556 0.99342 1.00000
  W6 W 0.24932 0.01266 0.50719 1.00000
  W7 W 0.24968 0.48444 0.00658 1.00000
  W8 W 0.74932 0.48734 0.49281 1.00000
  O1 O 0.00000 0.50000 0.96184 1.00000
  O2 O 0.50000 0.50000 0.01905 1.00000
  O3 O 0.00000 0.50000 0.48111 1.00000
  O4 O 0.50000 0.50000 0.53921 1.00000
  O5 O 0.72046 0.48709 0.84800 1.00000
  O6 O 0.21995 0.51736 0.65161 1.00000
  O7 O 0.79866 0.53021 0.14253 1.00000
  O8 O 0.29937 0.47177 0.35866 1.00000
  O9 O 0.00169 0.74012 0.77171 1.00000
  O10 O 0.49843 0.74017 0.72829 1.00000
  O11 O 0.24462 0.74322 0.01207 1.00000
  O12 O 0.75572 0.74903 0.51364 1.00000
  O13 O 0.74462 0.75678 0.98793 1.00000
  O14 O 0.25572 0.75097 0.48636 1.00000
  O15 O 0.99843 0.75983 0.27171 1.00000
  O16 O 0.50169 0.75988 0.22829 1.00000
  O17 O 0.29866 0.96979 0.85747 1.00000
  O18 O 0.79937 0.02823 0.64134 1.00000
  O19 O 0.22046 0.01291 0.15200 1.00000
  O20 O 0.71995 0.98264 0.34839 1.00000
  O21 O 0.00000 0.00000 0.98095 1.00000
  O22 O 0.00000 0.00000 0.46079 1.00000
  O23 O 0.50000 0.00000 0.51889 1.00000
  O24 O 0.50000 0.00000 0.03816 1.00000
  O25 O 0.77954 0.98709 0.15200 1.00000
  O26 O 0.28005 0.01736 0.34839 1.00000
  O27 O 0.70134 0.03021 0.85747 1.00000
  O28 O 0.20063 0.97177 0.64134 1.00000
  O29 O 0.49831 0.24012 0.22829 1.00000
  O30 O 0.00157 0.24017 0.27171 1.00000
  O31 O 0.25538 0.24322 0.98793 1.00000
  O32 O 0.74428 0.24903 0.48636 1.00000
  O33 O 0.75538 0.25678 0.01207 1.00000
  O34 O 0.24428 0.25097 0.51364 1.00000
  O35 O 0.99831 0.25988 0.77171 1.00000
  O36 O 0.50157 0.25983 0.72829 1.00000
  O37 O 0.20134 0.46979 0.14253 1.00000
  O38 O 0.70063 0.52823 0.35866 1.00000
  O39 O 0.27954 0.51291 0.84800 1.00000
  O40 O 0.78005 0.48264 0.65161 1.00000

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