ThI3O11

Alexandria ALEX

Alex-ID: agm008290419 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

ThI3O11

Alex-ID

agm008290419

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

535.15

Å³

Cell a

7.5473

Cell b

8.0352

Cell c

9.4045

α angle

80.00

β angle

88.31

γ angle

72.38

Composition

Element Composition (atomic fraction)

Composition Info

Formula

ThI3O11

2.00 · 6.7%

6.00 · 20.0%

22.00 · 73.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.4321

eV/atom

Corrected total energy

-176.1879

Raw total energy

-160.7375

Electronic Structure

Indirect band gap

1.0422

Direct band gap

1.0625

DOS at Fermi level

-0.0537

Total magnetisation

2.0086

μB

Additional Information

Prototype ID

AB3C11_9_spg2

Decomposition

ThI3O11

Computed at

2025-01-14 13:00:35.877472

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: agm008290419).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008290419
data_agm008290419
_cell_length_a     7.54727
_cell_length_b     8.03524
_cell_length_c     9.40448
_cell_angle_alpha  80.00346
_cell_angle_beta   88.30940
_cell_angle_gamma  72.37811
_cell_volume       535.14965
_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 0.76886 0.86779 0.33851 1.00000
  Th2 Th 0.23114 0.13221 0.66149 1.00000
  I1 I 0.75275 0.08742 0.69753 1.00000
  I2 I 0.24725 0.91258 0.30247 1.00000
  I3 I 0.61729 0.63778 0.69657 1.00000
  I4 I 0.38271 0.36222 0.30343 1.00000
  I5 I 0.81797 0.29340 0.05731 1.00000
  I6 I 0.18203 0.70660 0.94269 1.00000
  O1 O 0.88986 0.24413 0.65754 1.00000
  O2 O 0.11014 0.75587 0.34246 1.00000
  O3 O 0.78816 0.02560 0.51605 1.00000
  O4 O 0.21184 0.97440 0.48395 1.00000
  O5 O 0.51523 0.23795 0.65897 1.00000
  O6 O 0.48477 0.76205 0.34103 1.00000
  O7 O 0.78510 0.66777 0.55189 1.00000
  O8 O 0.21490 0.33223 0.44811 1.00000
  O9 O 0.51536 0.87957 0.70514 1.00000
  O10 O 0.48464 0.12043 0.29486 1.00000
  O11 O 0.77694 0.57237 0.84929 1.00000
  O12 O 0.22306 0.42763 0.15071 1.00000
  O13 O 0.89779 0.09713 0.20664 1.00000
  O14 O 0.10221 0.90287 0.79336 1.00000
  O15 O 0.71739 0.18697 0.93931 1.00000
  O16 O 0.28261 0.81303 0.06069 1.00000
  O17 O 0.61425 0.41669 0.14507 1.00000
  O18 O 0.38575 0.58331 0.85493 1.00000
  O19 O 0.82534 0.79718 0.09774 1.00000
  O20 O 0.17466 0.20282 0.90226 1.00000
  O21 O 0.83750 0.64171 0.18412 1.00000
  O22 O 0.16250 0.35829 0.81588 1.00000

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