Navigation

HEAS Data Platform · Materials Science Database

U(SiO)2

Alexandria ALEX

Alex-ID: agm005270911 · Space group: I4_1/amd (#141)

Basic Information

Formula
U(SiO)2
Alex-ID
agm005270911
Elements
3
Sites
20
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
732.22
ų
Cell a
10.7589
Å
Cell b
10.7589
Å
Cell c
10.7589
Å
α angle
129.01
°
β angle
129.01
°
γ angle
74.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(SiO)2
U
4.00 · 20.0%
Si
8.00 · 40.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
0.8405
eV/atom
Formation energy
-1.4195
eV/atom
Corrected total energy
-156.5925
eV
Raw total energy
-150.9742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
18.1253
Total magnetisation
8.0110
μB

Additional Information

Prototype ID

AB2C2_1044_spg141

Decomposition

SiO2 USi3 UO2

Computed at

2023-05-08 11:40:08.730322

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: agm005270911).

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 agm005270911
data_agm005270911
_cell_length_a     10.75889
_cell_length_b     10.75889
_cell_length_c     10.75889
_cell_angle_alpha  129.01103
_cell_angle_beta   129.01103
_cell_angle_gamma  74.99282
_cell_volume       732.22371
_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 0.37500 0.12500 0.25000 1.00000
  U2 U 0.87500 0.12500 0.75000 1.00000
  U3 U 0.87500 0.62500 0.75000 1.00000
  U4 U 0.87500 0.12500 0.25000 1.00000
  Si1 Si 0.80385 0.95845 0.84540 1.00000
  Si2 Si 0.11306 0.95845 0.15460 1.00000
  Si3 Si 0.70845 0.05385 0.34540 1.00000
  Si4 Si 0.63694 0.29155 0.34540 1.00000
  Si5 Si 0.94615 0.29155 0.65460 1.00000
  Si6 Si 0.70845 0.36306 0.65460 1.00000
  Si7 Si 0.04155 0.19615 0.15460 1.00000
  Si8 Si 0.04155 0.88694 0.84540 1.00000
  O1 O 0.69392 0.01059 0.68333 1.00000
  O2 O 0.32726 0.01059 0.31667 1.00000
  O3 O 0.76059 0.94392 0.18333 1.00000
  O4 O 0.42274 0.23941 0.18333 1.00000
  O5 O 0.05608 0.23941 0.81667 1.00000
  O6 O 0.76059 0.57726 0.81667 1.00000
  O7 O 0.98941 0.30608 0.31667 1.00000
  O8 O 0.98941 0.67274 0.68333 1.00000
Get direct link