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ThO2

Alexandria ALEX

Alex-ID: agm002228362 · Space group: I4_1/amd (#141)

Basic Information

Formula
ThO2
Alex-ID
agm002228362
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
119.85
ų
Cell a
4.4208
Å
Cell b
4.4208
Å
Cell c
6.8842
Å
α angle
108.74
°
β angle
108.74
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThO2
O
4.00 · 66.7%
Th
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1911
eV/atom
Formation energy
-4.1765
eV/atom
Corrected total energy
-59.7368
eV
Raw total energy
-56.9276
eV

Electronic Structure

Indirect band gap
3.2006
eV
Direct band gap
3.2006
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_125_spg141

Decomposition

ThO2

Computed at

2018-06-29 00:08:43

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: agm002228362).

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 agm002228362
data_agm002228362
_cell_length_a     4.42077
_cell_length_b     4.42077
_cell_length_c     6.88424
_cell_angle_alpha  108.74397
_cell_angle_beta   108.74397
_cell_angle_gamma  89.98513
_cell_volume       119.84909
_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
  O1 O 0.44497 0.94491 0.88991 1.00000
  O2 O 0.80503 0.80509 0.61009 1.00000
  O3 O 0.05509 0.55503 0.11009 1.00000
  O4 O 0.19491 0.19497 0.38991 1.00000
  Th1 Th 0.00007 0.99993 0.00000 1.00000
  Th2 Th 0.24993 0.75007 0.50000 1.00000
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