Li2U4W4O25
Alexandria ALEXAlex-ID: agm005247386 · Space group: C2/c (#15)
Basic Information
Formula
Li2U4W4O25
Alex-ID
agm005247386
Elements
4
Sites
70
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,014.97
ų
Cell a
7.7718
Å
Cell b
7.7718
Å
Cell c
22.4922
Å
α angle
81.61
°
β angle
81.61
°
γ angle
49.19
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li2U4W4O25
Li
4.00 · 5.7%
U
8.00 · 11.4%
W
8.00 · 11.4%
O
50.00 · 71.4%
Energy & Stability
Energy above hull
0.0220
eV/atom
Formation energy
-2.8468
eV/atom
Corrected total energy
-648.7740
eV
Raw total energy
-578.8515
eV
Electronic Structure
Indirect band gap
1.9140
eV
Direct band gap
1.9430
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B4C4D25_0_spg15
Decomposition
Li2WO4 UO3 WO3
Computed at
2024-10-18 11:26:11
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: agm005247386).
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 agm005247386
data_agm005247386
_cell_length_a 7.77184
_cell_length_b 7.77184
_cell_length_c 22.49220
_cell_angle_alpha 81.60567
_cell_angle_beta 81.60567
_cell_angle_gamma 49.19276
_cell_volume 1014.97418
_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 0.35910 0.43391 0.44788 1.00000
Li2 Li 0.56609 0.64090 0.05212 1.00000
Li3 Li 0.64090 0.56609 0.55212 1.00000
Li4 Li 0.43391 0.35910 0.94788 1.00000
U1 U 0.24594 0.17090 0.84507 1.00000
U2 U 0.82910 0.75406 0.65493 1.00000
U3 U 0.95707 0.04293 0.75000 1.00000
U4 U 0.04293 0.95707 0.25000 1.00000
U5 U 0.00000 0.00000 0.00000 1.00000
U6 U 0.17090 0.24594 0.34507 1.00000
U7 U 0.75406 0.82910 0.15493 1.00000
U8 U 0.00000 0.00000 0.50000 1.00000
W1 W 0.41139 0.41924 0.69020 1.00000
W2 W 0.58861 0.58076 0.30980 1.00000
W3 W 0.21403 0.22113 0.59094 1.00000
W4 W 0.58076 0.58861 0.80980 1.00000
W5 W 0.22113 0.21403 0.09094 1.00000
W6 W 0.41924 0.41139 0.19020 1.00000
W7 W 0.77887 0.78597 0.90906 1.00000
W8 W 0.78597 0.77887 0.40906 1.00000
O1 O 0.73599 0.28751 0.51536 1.00000
O2 O 0.04803 0.17213 0.05681 1.00000
O3 O 0.22544 0.38717 0.65317 1.00000
O4 O 0.82787 0.95197 0.44319 1.00000
O5 O 0.38717 0.22544 0.15317 1.00000
O6 O 0.84646 0.92813 0.08561 1.00000
O7 O 0.12040 0.70849 0.71261 1.00000
O8 O 0.49748 0.96298 0.62433 1.00000
O9 O 0.90177 0.31676 0.80814 1.00000
O10 O 0.50920 0.48099 0.37359 1.00000
O11 O 0.26401 0.71249 0.48464 1.00000
O12 O 0.71249 0.26401 0.98464 1.00000
O13 O 0.29905 0.31251 0.02619 1.00000
O14 O 0.13144 0.05420 0.18206 1.00000
O15 O 0.61283 0.77456 0.84683 1.00000
O16 O 0.31676 0.90177 0.30814 1.00000
O17 O 0.94580 0.86856 0.31794 1.00000
O18 O 0.87960 0.29151 0.28739 1.00000
O19 O 0.29151 0.87960 0.78739 1.00000
O20 O 0.56662 0.43338 0.75000 1.00000
O21 O 0.07187 0.15354 0.41439 1.00000
O22 O 0.96298 0.49748 0.12433 1.00000
O23 O 0.70095 0.68749 0.97381 1.00000
O24 O 0.49421 0.90018 0.09918 1.00000
O25 O 0.31251 0.29905 0.52619 1.00000
O26 O 0.09823 0.68324 0.19186 1.00000
O27 O 0.73106 0.67131 0.72589 1.00000
O28 O 0.49080 0.51901 0.62641 1.00000
O29 O 0.50252 0.03702 0.37567 1.00000
O30 O 0.90018 0.49421 0.59918 1.00000
O31 O 0.77456 0.61283 0.34683 1.00000
O32 O 0.15354 0.07187 0.91439 1.00000
O33 O 0.17213 0.04803 0.55681 1.00000
O34 O 0.09982 0.50579 0.40082 1.00000
O35 O 0.92813 0.84646 0.58561 1.00000
O36 O 0.28751 0.73599 0.01536 1.00000
O37 O 0.03702 0.50252 0.87567 1.00000
O38 O 0.67131 0.73106 0.22589 1.00000
O39 O 0.26894 0.32869 0.27411 1.00000
O40 O 0.51901 0.49080 0.12641 1.00000
O41 O 0.70849 0.12040 0.21261 1.00000
O42 O 0.86856 0.94580 0.81794 1.00000
O43 O 0.50579 0.09982 0.90082 1.00000
O44 O 0.95197 0.82787 0.94319 1.00000
O45 O 0.43338 0.56662 0.25000 1.00000
O46 O 0.48099 0.50920 0.87359 1.00000
O47 O 0.68324 0.09823 0.69186 1.00000
O48 O 0.05420 0.13144 0.68206 1.00000
O49 O 0.32869 0.26894 0.77411 1.00000
O50 O 0.68749 0.70095 0.47381 1.00000
