Th(IO3)3
Alexandria ALEXAlex-ID: agm012856594 · Space group: Pc (#7)
Basic Information
Formula
Th(IO3)3
Alex-ID
agm012856594
Elements
3
Sites
52
Space group
Pc (#7)
Crystal system
monoclinic
Volume
875.70
ų
Cell a
7.3899
Å
Cell b
8.9434
Å
Cell c
14.1439
Å
α angle
90.00
°
β angle
110.48
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Th(IO3)3
Th
4.00 · 7.7%
I
12.00 · 23.1%
O
36.00 · 69.2%
Energy & Stability
Energy above hull
0.0775
eV/atom
Formation energy
-1.5299
eV/atom
Corrected total energy
-306.3406
eV
Raw total energy
-281.0582
eV
Electronic Structure
Indirect band gap
1.9797
eV
Direct band gap
1.9972
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C9_670_spg7
Decomposition
Th(IO3)4 I ThO2
Computed at
2025-02-27 18:32:46.888039
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: agm012856594).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm012856594
data_agm012856594
_cell_length_a 7.38989
_cell_length_b 8.94341
_cell_length_c 14.14391
_cell_angle_alpha 90.00000
_cell_angle_beta 110.48043
_cell_angle_gamma 90.00000
_cell_volume 875.69716
_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 0.80407 0.49964 0.85042 1.00000
Th2 Th 0.80407 0.50036 0.35042 1.00000
Th3 Th 0.16837 0.98147 0.67450 1.00000
Th4 Th 0.16837 0.01853 0.17450 1.00000
I1 I 0.80314 0.95249 0.39580 1.00000
I2 I 0.64916 0.18242 0.14806 1.00000
I3 I 0.24115 0.53138 0.62943 1.00000
I4 I 0.80314 0.04751 0.89580 1.00000
I5 I 0.27503 0.30200 0.38165 1.00000
I6 I 0.72710 0.72082 0.09147 1.00000
I7 I 0.72710 0.27918 0.59147 1.00000
I8 I 0.64916 0.81758 0.64806 1.00000
I9 I 0.31734 0.27423 0.88695 1.00000
I10 I 0.24115 0.46862 0.12943 1.00000
I11 I 0.27503 0.69800 0.88165 1.00000
I12 I 0.31734 0.72577 0.38695 1.00000
O1 O 0.46136 0.04050 0.13406 1.00000
O2 O 0.28619 0.10225 0.34505 1.00000
O3 O 0.86099 0.94802 0.69200 1.00000
O4 O 0.17471 0.70850 0.68234 1.00000
O5 O 0.17471 0.29150 0.18234 1.00000
O6 O 0.65694 0.75514 0.77107 1.00000
O7 O 0.79116 0.44993 0.66687 1.00000
O8 O 0.35056 0.71694 0.02000 1.00000
O9 O 0.86099 0.05198 0.19200 1.00000
O10 O 0.79116 0.55007 0.16687 1.00000
O11 O 0.13714 0.43003 0.83274 1.00000
O12 O 0.01374 0.29671 0.35768 1.00000
O13 O 0.47345 0.50707 0.25135 1.00000
O14 O 0.46136 0.95950 0.63406 1.00000
O15 O 0.78447 0.77501 0.32818 1.00000
O16 O 0.28619 0.89775 0.84505 1.00000
O17 O 0.96538 0.20317 0.60217 1.00000
O18 O 0.64288 0.07655 0.96660 1.00000
O19 O 0.65694 0.24486 0.27107 1.00000
O20 O 0.96538 0.79683 0.10217 1.00000
O21 O 0.03675 0.93062 0.49770 1.00000
O22 O 0.31065 0.17923 0.76349 1.00000
O23 O 0.31065 0.82077 0.26349 1.00000
O24 O 0.66936 0.64604 0.96235 1.00000
O25 O 0.00168 0.44301 0.00228 1.00000
O26 O 0.39284 0.37276 0.06583 1.00000
O27 O 0.01374 0.70329 0.85768 1.00000
O28 O 0.66936 0.35396 0.46235 1.00000
O29 O 0.13714 0.56997 0.33274 1.00000
O30 O 0.64288 0.92345 0.46660 1.00000
O31 O 0.39284 0.62724 0.56583 1.00000
O32 O 0.35056 0.28306 0.52000 1.00000
O33 O 0.00168 0.55699 0.50228 1.00000
O34 O 0.47345 0.49293 0.75135 1.00000
O35 O 0.03675 0.06938 0.99770 1.00000
O36 O 0.78447 0.22499 0.82818 1.00000
