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ThI3

Alexandria ALEX

Alex-ID: agm071342853 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
ThI3
Alex-ID
agm071342853
Elements
2
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,099.03
ų
Cell a
12.8038
Å
Cell b
12.8038
Å
Cell c
12.8038
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThI3
Th
8.00 · 25.0%
I
24.00 · 75.0%

Energy & Stability

Energy above hull
0.1814
eV/atom
Formation energy
-1.0041
eV/atom
Corrected total energy
-128.7128
eV
Raw total energy
-128.7128
eV

Electronic Structure

Indirect band gap
0.4418
eV
Direct band gap
0.4418
eV
DOS at Fermi level
0.9142
Total magnetisation
-0.9363
μB

Additional Information

Prototype ID

AB3_5169_spg212

Decomposition

ThI3

Computed at

2024-09-10 03:12:54.247675

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: agm071342853).

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 agm071342853
data_agm071342853
_cell_length_a     12.80382
_cell_length_b     12.80382
_cell_length_c     12.80382
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2099.03191
_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 0.21039 0.21039 0.21039 1.00000
  Th2 Th 0.28961 0.78961 0.71039 1.00000
  Th3 Th 0.78961 0.71039 0.28961 1.00000
  Th4 Th 0.71039 0.28961 0.78961 1.00000
  Th5 Th 0.46039 0.96039 0.53961 1.00000
  Th6 Th 0.03961 0.03961 0.03961 1.00000
  Th7 Th 0.96039 0.53961 0.46039 1.00000
  Th8 Th 0.53961 0.46039 0.96039 1.00000
  I1 I 0.12500 0.99218 0.25782 1.00000
  I2 I 0.37500 0.00782 0.75782 1.00000
  I3 I 0.87500 0.49218 0.24218 1.00000
  I4 I 0.62500 0.50782 0.74218 1.00000
  I5 I 0.25782 0.12500 0.99218 1.00000
  I6 I 0.75782 0.37500 0.00782 1.00000
  I7 I 0.24218 0.87500 0.49218 1.00000
  I8 I 0.74218 0.62500 0.50782 1.00000
  I9 I 0.99218 0.25782 0.12500 1.00000
  I10 I 0.00782 0.75782 0.37500 1.00000
  I11 I 0.49218 0.24218 0.87500 1.00000
  I12 I 0.50782 0.74218 0.62500 1.00000
  I13 I 0.12500 0.61081 0.63919 1.00000
  I14 I 0.37500 0.38919 0.13919 1.00000
  I15 I 0.87500 0.11081 0.86081 1.00000
  I16 I 0.62500 0.88919 0.36081 1.00000
  I17 I 0.63919 0.12500 0.61081 1.00000
  I18 I 0.13919 0.37500 0.38919 1.00000
  I19 I 0.86081 0.87500 0.11081 1.00000
  I20 I 0.36081 0.62500 0.88919 1.00000
  I21 I 0.61081 0.63919 0.12500 1.00000
  I22 I 0.38919 0.13919 0.37500 1.00000
  I23 I 0.11081 0.86081 0.87500 1.00000
  I24 I 0.88919 0.36081 0.62500 1.00000
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