Th3I2Cl6F
Alexandria ALEXAlex-ID: agm071545189 · Space group: P4_332 (#212)
Basic Information
Formula
Th3I2Cl6F
Alex-ID
agm071545189
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,268.92
ų
Cell a
13.1403
Å
Cell b
13.1403
Å
Cell c
13.1403
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Th3I2Cl6F
Th
12.00 · 25.0%
I
8.00 · 16.7%
Cl
24.00 · 50.0%
F
4.00 · 8.3%
Energy & Stability
Energy above hull
0.1866
eV/atom
Formation energy
-2.1969
eV/atom
Corrected total energy
-242.6955
eV
Raw total energy
-242.6955
eV
Electronic Structure
Indirect band gap
0.0761
eV
Direct band gap
0.0854
eV
DOS at Fermi level
25.8015
Total magnetisation
12.0022
μB
Additional Information
Prototype ID
AB2C3D6_652_spg212
Decomposition
ThI2 ThCl4 ThF4 Th
Computed at
2024-09-12 08:35:48.692781
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: agm071545189).
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 agm071545189
data_agm071545189
_cell_length_a 13.14034
_cell_length_b 13.14034
_cell_length_c 13.14034
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2268.92282
_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 0.12500 0.99838 0.25162 1.00000
Th2 Th 0.37500 0.00162 0.75162 1.00000
Th3 Th 0.87500 0.49838 0.24838 1.00000
Th4 Th 0.62500 0.50162 0.74838 1.00000
Th5 Th 0.25162 0.12500 0.99838 1.00000
Th6 Th 0.75162 0.37500 0.00162 1.00000
Th7 Th 0.24838 0.87500 0.49838 1.00000
Th8 Th 0.74838 0.62500 0.50162 1.00000
Th9 Th 0.99838 0.25162 0.12500 1.00000
Th10 Th 0.00162 0.75162 0.37500 1.00000
Th11 Th 0.49838 0.24838 0.87500 1.00000
Th12 Th 0.50162 0.74838 0.62500 1.00000
I1 I 0.52543 0.52543 0.52543 1.00000
I2 I 0.97457 0.47457 0.02543 1.00000
I3 I 0.47457 0.02543 0.97457 1.00000
I4 I 0.02543 0.97457 0.47457 1.00000
I5 I 0.77543 0.27543 0.22457 1.00000
I6 I 0.72457 0.72457 0.72457 1.00000
I7 I 0.27543 0.22457 0.77543 1.00000
I8 I 0.22457 0.77543 0.27543 1.00000
Cl1 Cl 0.81938 0.42638 0.79075 1.00000
Cl2 Cl 0.68062 0.57362 0.29075 1.00000
Cl3 Cl 0.18062 0.92638 0.70925 1.00000
Cl4 Cl 0.31938 0.07362 0.20925 1.00000
Cl5 Cl 0.79075 0.81938 0.42638 1.00000
Cl6 Cl 0.29075 0.68062 0.57362 1.00000
Cl7 Cl 0.70925 0.18062 0.92638 1.00000
Cl8 Cl 0.20925 0.31938 0.07362 1.00000
Cl9 Cl 0.42638 0.79075 0.81938 1.00000
Cl10 Cl 0.57362 0.29075 0.68062 1.00000
Cl11 Cl 0.92638 0.70925 0.18062 1.00000
Cl12 Cl 0.07362 0.20925 0.31938 1.00000
Cl13 Cl 0.67638 0.56938 0.95925 1.00000
Cl14 Cl 0.82362 0.43062 0.45925 1.00000
Cl15 Cl 0.17638 0.93062 0.04075 1.00000
Cl16 Cl 0.32362 0.06938 0.54075 1.00000
Cl17 Cl 0.06938 0.54075 0.32362 1.00000
Cl18 Cl 0.93062 0.04075 0.17638 1.00000
Cl19 Cl 0.43062 0.45925 0.82362 1.00000
Cl20 Cl 0.56938 0.95925 0.67638 1.00000
Cl21 Cl 0.04075 0.17638 0.93062 1.00000
Cl22 Cl 0.54075 0.32362 0.06938 1.00000
Cl23 Cl 0.95925 0.67638 0.56938 1.00000
Cl24 Cl 0.45925 0.82362 0.43062 1.00000
F1 F 0.12500 0.12500 0.12500 1.00000
F2 F 0.37500 0.87500 0.62500 1.00000
F3 F 0.87500 0.62500 0.37500 1.00000
F4 F 0.62500 0.37500 0.87500 1.00000
