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TbU(SiO4)2

Alexandria ALEX

Alex-ID: agm004886771 · Space group: I-4m2 (#119)

Basic Information

Formula
TbU(SiO4)2
Alex-ID
agm004886771
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
150.04
ų
Cell a
5.8140
Å
Cell b
5.8140
Å
Cell c
5.8140
Å
α angle
106.57
°
β angle
106.57
°
γ angle
115.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbU(SiO4)2
Tb
1.00 · 8.3%
U
1.00 · 8.3%
Si
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
-3.5642
eV/atom
Corrected total energy
-109.2029
eV
Raw total energy
-103.5846
eV

Electronic Structure

Indirect band gap
0.1387
eV
Direct band gap
0.1715
eV
DOS at Fermi level
3.7391
Total magnetisation
1.0001
μB

Additional Information

Prototype ID

ABC2D8_111_spg119

Decomposition

TbUO4 SiO2

Computed at

2023-01-07 19:38:15.376272

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: agm004886771).

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 agm004886771
data_agm004886771
_cell_length_a     5.81398
_cell_length_b     5.81398
_cell_length_c     5.81398
_cell_angle_alpha  106.57469
_cell_angle_beta   106.57469
_cell_angle_gamma  115.43392
_cell_volume       150.04429
_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
  Tb1 Tb 0.25000 0.75000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.75000 0.25000 0.50000 1.00000
  Si2 Si 0.50000 0.50000 0.00000 1.00000
  O1 O 0.39779 0.08223 0.31555 1.00000
  O2 O 0.32481 0.50176 0.17695 1.00000
  O3 O 0.32481 0.14786 0.82305 1.00000
  O4 O 0.76668 0.08223 0.68445 1.00000
  O5 O 0.85214 0.67519 0.17695 1.00000
  O6 O 0.91777 0.23332 0.31555 1.00000
  O7 O 0.91777 0.60221 0.68445 1.00000
  O8 O 0.49824 0.67519 0.82305 1.00000
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