KHf6ThFeCl18
Alexandria ALEXAlex-ID: agm011069092 · Space group: C2/c (#15)
Basic Information
Formula
KHf6ThFeCl18
Alex-ID
agm011069092
Elements
5
Sites
54
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,608.69
ų
Cell a
10.0460
Å
Cell b
10.0460
Å
Cell c
18.5891
Å
α angle
90.18
°
β angle
89.82
°
γ angle
59.04
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KHf6ThFeCl18
K
2.00 · 3.7%
Hf
12.00 · 22.2%
Th
2.00 · 3.7%
Fe
2.00 · 3.7%
Cl
36.00 · 66.7%
Energy & Stability
Energy above hull
0.0035
eV/atom
Formation energy
-2.1070
eV/atom
Corrected total energy
-312.3312
eV
Raw total energy
-312.3311
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
18.2091
Total magnetisation
0.9473
μB
Additional Information
Prototype ID
ABCD6E18_1_spg163
Decomposition
K4Hf6FeCl18 HfCl HfCl4 ThCl4 HfFe2
Computed at
2025-01-03 02:54:31.723721
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: agm011069092).
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 agm011069092
data_agm011069092
_cell_length_a 10.04604
_cell_length_b 10.04604
_cell_length_c 18.58914
_cell_angle_alpha 90.17888
_cell_angle_beta 89.82112
_cell_angle_gamma 59.03662
_cell_volume 1608.69090
_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
K1 K 0.40217 0.40217 0.75000 1.00000
K2 K 0.59783 0.59783 0.25000 1.00000
Hf1 Hf 0.83644 0.95191 0.57334 1.00000
Hf2 Hf 0.16356 0.04809 0.42666 1.00000
Hf3 Hf 0.94899 0.21484 0.57304 1.00000
Hf4 Hf 0.83578 0.21474 0.92733 1.00000
Hf5 Hf 0.05101 0.78516 0.42696 1.00000
Hf6 Hf 0.16422 0.78526 0.07267 1.00000
Hf7 Hf 0.21474 0.83578 0.57267 1.00000
Hf8 Hf 0.95191 0.83644 0.92666 1.00000
Hf9 Hf 0.78526 0.16422 0.42733 1.00000
Hf10 Hf 0.04809 0.16356 0.07334 1.00000
Hf11 Hf 0.21484 0.94899 0.92696 1.00000
Hf12 Hf 0.78516 0.05101 0.07304 1.00000
Th1 Th 0.67247 0.67247 0.75000 1.00000
Th2 Th 0.32753 0.32753 0.25000 1.00000
Fe1 Fe 0.00000 0.00000 0.50000 1.00000
Fe2 Fe 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.28516 0.58899 0.50106 1.00000
Cl2 Cl 0.71484 0.41101 0.49894 1.00000
Cl3 Cl 0.59000 0.13087 0.50189 1.00000
Cl4 Cl 0.28036 0.12461 0.99969 1.00000
Cl5 Cl 0.41000 0.86913 0.49811 1.00000
Cl6 Cl 0.71964 0.87539 0.00031 1.00000
Cl7 Cl 0.12461 0.28036 0.50031 1.00000
Cl8 Cl 0.58899 0.28516 0.99894 1.00000
Cl9 Cl 0.87539 0.71964 0.49969 1.00000
Cl10 Cl 0.41101 0.71484 0.00106 1.00000
Cl11 Cl 0.13087 0.59000 0.99811 1.00000
Cl12 Cl 0.86913 0.41000 0.00189 1.00000
Cl13 Cl 0.05732 0.76615 0.65826 1.00000
Cl14 Cl 0.94268 0.23385 0.34174 1.00000
Cl15 Cl 0.76216 0.18452 0.65869 1.00000
Cl16 Cl 0.05298 0.17752 0.84221 1.00000
Cl17 Cl 0.23784 0.81548 0.34131 1.00000
Cl18 Cl 0.94702 0.82248 0.15779 1.00000
Cl19 Cl 0.17752 0.05298 0.65779 1.00000
Cl20 Cl 0.76615 0.05732 0.84174 1.00000
Cl21 Cl 0.82248 0.94702 0.34221 1.00000
Cl22 Cl 0.23385 0.94268 0.15826 1.00000
Cl23 Cl 0.18452 0.76216 0.84131 1.00000
Cl24 Cl 0.81548 0.23784 0.15869 1.00000
Cl25 Cl 0.64519 0.90550 0.66436 1.00000
Cl26 Cl 0.35481 0.09450 0.33564 1.00000
Cl27 Cl 0.90032 0.45506 0.66292 1.00000
Cl28 Cl 0.64575 0.45955 0.83474 1.00000
Cl29 Cl 0.09968 0.54494 0.33708 1.00000
Cl30 Cl 0.35425 0.54045 0.16526 1.00000
Cl31 Cl 0.45955 0.64575 0.66526 1.00000
Cl32 Cl 0.90550 0.64519 0.83564 1.00000
Cl33 Cl 0.54045 0.35425 0.33474 1.00000
Cl34 Cl 0.09450 0.35481 0.16436 1.00000
Cl35 Cl 0.45506 0.90032 0.83708 1.00000
Cl36 Cl 0.54494 0.09968 0.16292 1.00000
