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ThI4

Alexandria ALEX

Alex-ID: agm010147246 · Space group: P-1 (#2)

Basic Information

Formula
ThI4
Alex-ID
agm010147246
Elements
2
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
525.25
ų
Cell a
7.6662
Å
Cell b
8.9099
Å
Cell c
9.2380
Å
α angle
113.25
°
β angle
108.04
°
γ angle
98.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThI4
Th
2.00 · 20.0%
I
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0991
eV/atom
Formation energy
-1.1139
eV/atom
Corrected total energy
-38.3846
eV
Raw total energy
-38.3846
eV

Electronic Structure

Indirect band gap
0.2706
eV
Direct band gap
0.3479
eV
DOS at Fermi level
1.3737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_410_spg72

Decomposition

ThI4

Computed at

2024-03-06 09:52:01.116549

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: agm010147246).

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 agm010147246
data_agm010147246
_cell_length_a     7.66617
_cell_length_b     8.90986
_cell_length_c     9.23800
_cell_angle_alpha  113.24867
_cell_angle_beta   108.04134
_cell_angle_gamma  98.21786
_cell_volume       525.24607
_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 0.75037 0.00093 0.00056 1.00000
  Th2 Th 0.24963 0.99907 0.99944 1.00000
  I1 I 0.61872 0.02372 0.30813 1.00000
  I2 I 0.15938 0.25290 0.31412 1.00000
  I3 I 0.39435 0.66508 0.86446 1.00000
  I4 I 0.99176 0.22052 0.87874 1.00000
  I5 I 0.60565 0.33492 0.13554 1.00000
  I6 I 0.00824 0.77948 0.12126 1.00000
  I7 I 0.84062 0.74710 0.68588 1.00000
  I8 I 0.38128 0.97628 0.69187 1.00000
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