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Th6FeCl15

Alexandria ALEX

Alex-ID: agm005580979 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Th6FeCl15
Alex-ID
agm005580979
Elements
3
Sites
22
Space group
Im-3m (#229)
Crystal system
cubic
Volume
720.51
ų
Cell a
9.7818
Å
Cell b
9.7818
Å
Cell c
9.7818
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6FeCl15
Th
6.00 · 27.3%
Fe
1.00 · 4.5%
Cl
15.00 · 68.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3081
eV/atom
Corrected total energy
-122.5831
eV
Raw total energy
-122.5831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8360
Total magnetisation
0.9444
μB

Additional Information

Prototype ID

AB6C15_1_spg229

Decomposition

Th6FeCl15

Computed at

2023-06-08 13:35:25.102392

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: agm005580979).

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 agm005580979
data_agm005580979
_cell_length_a     9.78182
_cell_length_b     9.78182
_cell_length_c     9.78182
_cell_angle_alpha  109.47123
_cell_angle_beta   109.47121
_cell_angle_gamma  109.47122
_cell_volume       720.50595
_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 0.75637 1.00000 0.75637 1.00000
  Th2 Th 0.75637 0.75637 1.00000 1.00000
  Th3 Th 0.00000 0.24363 0.24363 1.00000
  Th4 Th 0.24363 0.00000 0.24363 1.00000
  Th5 Th 0.24363 0.24363 0.00000 1.00000
  Th6 Th 1.00000 0.75637 0.75637 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.75334 1.00000 0.24666 1.00000
  Cl2 Cl 0.75334 0.24666 1.00000 1.00000
  Cl3 Cl 0.50668 0.75334 0.75334 1.00000
  Cl4 Cl 0.24666 0.49332 0.24666 1.00000
  Cl5 Cl 0.24666 0.24666 0.49332 1.00000
  Cl6 Cl 0.49332 0.24666 0.24666 1.00000
  Cl7 Cl 0.75334 0.50668 0.75334 1.00000
  Cl8 Cl 0.24666 0.75334 0.00000 1.00000
  Cl9 Cl 0.00000 0.75334 0.24666 1.00000
  Cl10 Cl 0.24666 0.00000 0.75334 1.00000
  Cl11 Cl 0.75334 0.75334 0.50668 1.00000
  Cl12 Cl 1.00000 0.24666 0.75334 1.00000
  Cl13 Cl 0.50000 0.00000 0.50000 1.00000
  Cl14 Cl 0.50000 0.50000 0.00000 1.00000
  Cl15 Cl 0.00000 0.50000 0.50000 1.00000
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