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Th(ReO4)2

Alexandria ALEX

Alex-ID: agm003522981 · Space group: C2/m (#12)

Basic Information

Formula
Th(ReO4)2
Alex-ID
agm003522981
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.52
ų
Cell a
5.8398
Å
Cell b
6.3264
Å
Cell c
6.3264
Å
α angle
62.26
°
β angle
87.19
°
γ angle
87.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(ReO4)2
Th
1.00 · 9.1%
Re
2.00 · 18.2%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.3122
eV/atom
Formation energy
-2.4301
eV/atom
Corrected total energy
-98.7148
eV
Raw total energy
-93.0965
eV

Electronic Structure

Indirect band gap
0.0388
eV
Direct band gap
0.0404
eV
DOS at Fermi level
2.3394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_312_spg12

Decomposition

ReO3 ThO2

Computed at

2022-04-25 19:13:33.517638

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: agm003522981).

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 agm003522981
data_agm003522981
_cell_length_a     5.83983
_cell_length_b     6.32638
_cell_length_c     6.32638
_cell_angle_alpha  62.25713
_cell_angle_beta   87.18628
_cell_angle_gamma  87.18628
_cell_volume       206.51963
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.60180 0.79248 0.79248 1.00000
  Re2 Re 0.39820 0.20752 0.20752 1.00000
  O1 O 0.22469 0.31398 0.93489 1.00000
  O2 O 0.77531 0.06511 0.68602 1.00000
  O3 O 0.30581 0.84676 0.84676 1.00000
  O4 O 0.69419 0.15324 0.15324 1.00000
  O5 O 0.22469 0.93489 0.31398 1.00000
  O6 O 0.77531 0.68602 0.06511 1.00000
  O7 O 0.67503 0.63625 0.63625 1.00000
  O8 O 0.32497 0.36375 0.36375 1.00000
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