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Th(HO3)2

Alexandria ALEX

Alex-ID: agm007288018 · Space group: C2/c (#15)

Basic Information

Formula
Th(HO3)2
Alex-ID
agm007288018
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
298.91
ų
Cell a
6.6305
Å
Cell b
6.6305
Å
Cell c
6.8932
Å
α angle
84.82
°
β angle
84.82
°
γ angle
95.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(HO3)2
Th
2.00 · 11.1%
H
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2099
eV/atom
Formation energy
-1.7069
eV/atom
Corrected total energy
-118.0256
eV
Raw total energy
-109.5982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
8.6898
Total magnetisation
7.8378
μB

Additional Information

Prototype ID

AB2C6_692_spg15

Decomposition

H2O O2 ThO2

Computed at

2024-07-09 16:53:03.733624

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: agm007288018).

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 agm007288018
data_agm007288018
_cell_length_a     6.63052
_cell_length_b     6.63052
_cell_length_c     6.89318
_cell_angle_alpha  84.82411
_cell_angle_beta   84.82411
_cell_angle_gamma  95.53786
_cell_volume       298.90648
_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 0.12704 0.87296 0.25000 1.00000
  Th2 Th 0.87296 0.12704 0.75000 1.00000
  H1 H 0.59800 0.96753 0.20070 1.00000
  H2 H 0.03247 0.40200 0.29930 1.00000
  H3 H 0.40200 0.03247 0.79930 1.00000
  H4 H 0.96753 0.59800 0.70070 1.00000
  O1 O 0.58276 0.48997 0.45649 1.00000
  O2 O 0.51003 0.41724 0.04351 1.00000
  O3 O 0.41724 0.51003 0.54351 1.00000
  O4 O 0.48997 0.58276 0.95649 1.00000
  O5 O 0.93779 0.45303 0.75027 1.00000
  O6 O 0.54697 0.06221 0.74973 1.00000
  O7 O 0.06221 0.54697 0.24973 1.00000
  O8 O 0.45303 0.93779 0.25027 1.00000
  O9 O 0.85423 0.00022 0.08636 1.00000
  O10 O 0.99978 0.14577 0.41364 1.00000
  O11 O 0.14577 0.99978 0.91364 1.00000
  O12 O 0.00022 0.85423 0.58636 1.00000
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