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ThHO

Alexandria ALEX

Alex-ID: agm005672216 · Space group: R-3m (#166)

Basic Information

Formula
ThHO
Alex-ID
agm005672216
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
86.51
ų
Cell a
3.9167
Å
Cell b
3.9167
Å
Cell c
6.8930
Å
α angle
73.49
°
β angle
73.49
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThHO
Th
2.00 · 33.3%
H
2.00 · 33.3%
O
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-2.4152
eV/atom
Corrected total energy
-45.7316
eV
Raw total energy
-44.3270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0972
eV
DOS at Fermi level
2.0304
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_80_spg166

Decomposition

ThH2 ThO2

Computed at

2023-06-17 15:31:55.715095

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: agm005672216).

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 agm005672216
data_agm005672216
_cell_length_a     3.91675
_cell_length_b     3.91675
_cell_length_c     6.89297
_cell_angle_alpha  73.49425
_cell_angle_beta   73.49425
_cell_angle_gamma  60.00000
_cell_volume       86.50911
_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 0.75034 0.75034 0.74897 1.00000
  Th2 Th 0.24966 0.24966 0.25103 1.00000
  H1 H 0.62594 0.62594 0.12218 1.00000
  H2 H 0.37406 0.37406 0.87782 1.00000
  O1 O 0.12563 0.12563 0.62310 1.00000
  O2 O 0.87437 0.87437 0.37690 1.00000
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