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U2SiO10

Alexandria ALEX

Alex-ID: agm005265158 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
U2SiO10
Alex-ID
agm005265158
Elements
3
Sites
26
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
459.74
ų
Cell a
10.5250
Å
Cell b
10.3434
Å
Cell c
7.0993
Å
α angle
71.50
°
β angle
68.74
°
γ angle
39.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2SiO10
U
4.00 · 15.4%
Si
2.00 · 7.7%
O
20.00 · 76.9%

Energy & Stability

Energy above hull
0.3563
eV/atom
Formation energy
-2.6346
eV/atom
Corrected total energy
-223.6613
eV
Raw total energy
-209.6155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
19.7715
Total magnetisation
5.9876
μB

Additional Information

Prototype ID

AB2C10_170_spg70

Decomposition

Si6O13 UO3 O2

Computed at

2023-05-10 18:19:03.169268

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: agm005265158).

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 agm005265158
data_agm005265158
_cell_length_a     10.52498
_cell_length_b     10.34337
_cell_length_c     7.09929
_cell_angle_alpha  71.49579
_cell_angle_beta   68.73880
_cell_angle_gamma  39.76541
_cell_volume       459.73734
_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 0.42739 0.42739 0.07261 1.00000
  U2 U 0.07261 0.07261 0.42739 1.00000
  U3 U 0.82261 0.82261 0.17739 1.00000
  U4 U 0.17739 0.17739 0.82261 1.00000
  Si1 Si 0.25000 0.25000 0.25000 1.00000
  Si2 Si 0.00000 0.00000 0.00000 1.00000
  O1 O 0.43893 0.39609 0.82547 1.00000
  O2 O 0.33951 0.82547 0.39609 1.00000
  O3 O 0.82547 0.33951 0.43893 1.00000
  O4 O 0.39609 0.43893 0.33951 1.00000
  O5 O 0.81107 0.85391 0.42453 1.00000
  O6 O 0.91049 0.42453 0.85391 1.00000
  O7 O 0.42453 0.91049 0.81107 1.00000
  O8 O 0.85391 0.81107 0.91049 1.00000
  O9 O 0.11767 0.76571 0.05382 1.00000
  O10 O 0.06280 0.05382 0.76571 1.00000
  O11 O 0.05382 0.06280 0.11767 1.00000
  O12 O 0.76571 0.11767 0.06280 1.00000
  O13 O 0.13233 0.48429 0.19618 1.00000
  O14 O 0.18720 0.19618 0.48429 1.00000
  O15 O 0.19618 0.18720 0.13233 1.00000
  O16 O 0.48429 0.13233 0.18720 1.00000
  O17 O 0.53143 0.53143 0.96857 1.00000
  O18 O 0.96857 0.96857 0.53143 1.00000
  O19 O 0.71857 0.71857 0.28143 1.00000
  O20 O 0.28143 0.28143 0.71857 1.00000
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