KPrZr6FeCl18
Alexandria ALEXAlex-ID: agm011062012 · Space group: P-31c (#163)
Basic Information
Formula
KPrZr6FeCl18
Alex-ID
agm011062012
Elements
5
Sites
54
Space group
P-31c (#163)
Crystal system
trigonal
Volume
1,569.82
ų
Cell a
9.8337
Å
Cell b
9.8337
Å
Cell c
18.7449
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KPrZr6FeCl18
K
2.00 · 3.7%
Pr
2.00 · 3.7%
Zr
12.00 · 22.2%
Fe
2.00 · 3.7%
Cl
36.00 · 66.7%
Energy & Stability
Energy above hull
0.0080
eV/atom
Formation energy
-2.1779
eV/atom
Corrected total energy
-294.0205
eV
Raw total energy
-294.0206
eV
Electronic Structure
Indirect band gap
1.5828
eV
Direct band gap
1.5921
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD6E18_1_spg163
Decomposition
K4Zr6FeCl18 Zr6FeCl14 PrCl3
Computed at
2024-10-26 17:16:04.139549
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: agm011062012).
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 agm011062012
data_agm011062012
_cell_length_a 9.83372
_cell_length_b 9.83372
_cell_length_c 18.74491
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1569.82000
_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 0.66667 0.33333 0.25000 1.00000
K2 K 0.33333 0.66667 0.75000 1.00000
Pr1 Pr 0.33333 0.66667 0.25000 1.00000
Pr2 Pr 0.66667 0.33333 0.75000 1.00000
Zr1 Zr 0.17576 0.22141 0.42502 1.00000
Zr2 Zr 0.82424 0.77859 0.57498 1.00000
Zr3 Zr 0.04565 0.82424 0.42502 1.00000
Zr4 Zr 0.17576 0.95435 0.07498 1.00000
Zr5 Zr 0.95435 0.17576 0.57498 1.00000
Zr6 Zr 0.82424 0.04565 0.92502 1.00000
Zr7 Zr 0.77859 0.95435 0.42502 1.00000
Zr8 Zr 0.04565 0.22141 0.07498 1.00000
Zr9 Zr 0.22141 0.04565 0.57498 1.00000
Zr10 Zr 0.95435 0.77859 0.92502 1.00000
Zr11 Zr 0.77859 0.82424 0.07498 1.00000
Zr12 Zr 0.22141 0.17576 0.92502 1.00000
Fe1 Fe 0.00000 0.00000 0.50000 1.00000
Fe2 Fe 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.72146 0.14061 0.49906 1.00000
Cl2 Cl 0.27854 0.85939 0.50094 1.00000
Cl3 Cl 0.41915 0.27854 0.49906 1.00000
Cl4 Cl 0.72146 0.58085 0.00094 1.00000
Cl5 Cl 0.58085 0.72146 0.50094 1.00000
Cl6 Cl 0.27854 0.41915 0.99906 1.00000
Cl7 Cl 0.85939 0.58085 0.49906 1.00000
Cl8 Cl 0.41915 0.14061 0.00094 1.00000
Cl9 Cl 0.14061 0.41915 0.50094 1.00000
Cl10 Cl 0.58085 0.85939 0.99906 1.00000
Cl11 Cl 0.85939 0.27854 0.00094 1.00000
Cl12 Cl 0.14061 0.72146 0.99906 1.00000
Cl13 Cl 0.95177 0.18723 0.34186 1.00000
Cl14 Cl 0.04823 0.81277 0.65814 1.00000
Cl15 Cl 0.23547 0.04823 0.34186 1.00000
Cl16 Cl 0.95177 0.76453 0.15814 1.00000
Cl17 Cl 0.76453 0.95177 0.65814 1.00000
Cl18 Cl 0.04823 0.23547 0.84186 1.00000
Cl19 Cl 0.81277 0.76453 0.34186 1.00000
Cl20 Cl 0.23547 0.18723 0.15814 1.00000
Cl21 Cl 0.18723 0.23547 0.65814 1.00000
Cl22 Cl 0.76453 0.81277 0.84186 1.00000
Cl23 Cl 0.81277 0.04823 0.15814 1.00000
Cl24 Cl 0.18723 0.95177 0.84186 1.00000
Cl25 Cl 0.37295 0.45567 0.33518 1.00000
Cl26 Cl 0.62705 0.54433 0.66482 1.00000
Cl27 Cl 0.08272 0.62705 0.33518 1.00000
Cl28 Cl 0.37295 0.91728 0.16482 1.00000
Cl29 Cl 0.91728 0.37295 0.66482 1.00000
Cl30 Cl 0.62705 0.08272 0.83518 1.00000
Cl31 Cl 0.54433 0.91728 0.33518 1.00000
Cl32 Cl 0.08272 0.45567 0.16482 1.00000
Cl33 Cl 0.45567 0.08272 0.66482 1.00000
Cl34 Cl 0.91728 0.54433 0.83518 1.00000
Cl35 Cl 0.54433 0.62705 0.16482 1.00000
Cl36 Cl 0.45567 0.37295 0.83518 1.00000
