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HEAS Data Platform · Materials Science Database

UW3O11

Alexandria ALEX

Alex-ID: agm005277286 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
UW3O11
Alex-ID
agm005277286
Elements
3
Sites
30
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
425.86
ų
Cell a
3.9303
Å
Cell b
7.6271
Å
Cell c
14.2064
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UW3O11
U
2.00 · 6.7%
W
6.00 · 20.0%
O
22.00 · 73.3%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-2.4948
eV/atom
Corrected total energy
-284.2196
eV
Raw total energy
-242.6633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
4.5569
Total magnetisation
3.7853
μB

Additional Information

Prototype ID

AB3C11_1_spg51

Decomposition

UO3 WO2 WO3

Computed at

2023-05-14 07:05:54.820029

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: agm005277286).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005277286
data_agm005277286
_cell_length_a     3.93027
_cell_length_b     7.62711
_cell_length_c     14.20645
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       425.86114
_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
  U1 U 0.00000 0.75000 0.01595 1.00000
  U2 U 0.00000 0.25000 0.98405 1.00000
  W1 W 0.00000 0.00000 0.50000 1.00000
  W2 W 0.00000 0.50000 0.50000 1.00000
  W3 W 0.00000 0.99971 0.76822 1.00000
  W4 W 0.00000 0.50029 0.76822 1.00000
  W5 W 0.00000 0.49971 0.23178 1.00000
  W6 W 0.00000 0.00029 0.23178 1.00000
  O1 O 0.50000 0.75000 0.02978 1.00000
  O2 O 0.50000 0.25000 0.97022 1.00000
  O3 O 0.50000 0.00000 0.50000 1.00000
  O4 O 0.50000 0.50000 0.50000 1.00000
  O5 O 0.50000 0.00181 0.77239 1.00000
  O6 O 0.50000 0.49819 0.77239 1.00000
  O7 O 0.50000 0.50181 0.22761 1.00000
  O8 O 0.50000 0.99819 0.22761 1.00000
  O9 O 0.00000 0.75000 0.75673 1.00000
  O10 O 0.00000 0.25000 0.24327 1.00000
  O11 O 0.00000 0.75000 0.51879 1.00000
  O12 O 0.00000 0.25000 0.48121 1.00000
  O13 O 0.00000 0.75000 0.19156 1.00000
  O14 O 0.00000 0.25000 0.80844 1.00000
  O15 O 0.00000 0.96508 0.91101 1.00000
  O16 O 0.00000 0.53492 0.91101 1.00000
  O17 O 0.00000 0.46508 0.08899 1.00000
  O18 O 0.00000 0.03492 0.08899 1.00000
  O19 O 0.00000 0.03840 0.63903 1.00000
  O20 O 0.00000 0.46160 0.63903 1.00000
  O21 O 0.00000 0.53840 0.36097 1.00000
  O22 O 0.00000 0.96160 0.36097 1.00000
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