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Th2Si2O7

Alexandria ALEX

Alex-ID: agm002175693 · Space group: C2/m (#12)

Basic Information

Formula
Th2Si2O7
Alex-ID
agm002175693
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.42
ų
Cell a
5.1152
Å
Cell b
5.6367
Å
Cell c
5.6367
Å
α angle
97.38
°
β angle
93.67
°
γ angle
93.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Si2O7
Si
2.00 · 18.2%
O
7.00 · 63.6%
Th
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3876
eV/atom
Formation energy
-3.3393
eV/atom
Corrected total energy
-97.1300
eV
Raw total energy
-92.2140
eV

Electronic Structure

Indirect band gap
0.0596
eV
Direct band gap
0.0766
eV
DOS at Fermi level
0.0893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_124_spg12

Decomposition

ThSiO4 Si ThO2

Computed at

2018-06-16 10:17:30

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: agm002175693).

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 agm002175693
data_agm002175693
_cell_length_a     5.11518
_cell_length_b     5.63673
_cell_length_c     5.63673
_cell_angle_alpha  97.37640
_cell_angle_beta   93.66815
_cell_angle_gamma  93.66815
_cell_volume       160.41949
_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
  Si1 Si 0.42461 0.21315 0.21315 1.00000
  Si2 Si 0.57539 0.78685 0.78685 1.00000
  O1 O 0.75539 0.90848 0.59288 1.00000
  O2 O 0.24461 0.40712 0.09152 1.00000
  O3 O 0.24461 0.09152 0.40712 1.00000
  O4 O 0.75539 0.59288 0.90848 1.00000
  O5 O 0.50000 0.00000 0.00000 1.00000
  O6 O 0.30507 0.64977 0.64977 1.00000
  O7 O 0.69493 0.35023 0.35023 1.00000
  Th1 Th 0.00000 0.30576 0.69424 1.00000
  Th2 Th 1.00000 0.69424 0.30576 1.00000
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