HfPb6F16
Alexandria ALEXAlex-ID: agm008291616 · Space group: C2/c (#15)
Basic Information
Formula
HfPb6F16
Alex-ID
agm008291616
Elements
3
Sites
46
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
878.68
ų
Cell a
10.7803
Å
Cell b
10.7803
Å
Cell c
11.6545
Å
α angle
87.49
°
β angle
92.51
°
γ angle
139.50
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
HfPb6F16
Hf
2.00 · 4.3%
Pb
12.00 · 26.1%
F
32.00 · 69.6%
Energy & Stability
Energy above hull
0.0210
eV/atom
Formation energy
-3.0187
eV/atom
Corrected total energy
-248.7236
eV
Raw total energy
-248.7236
eV
Electronic Structure
Indirect band gap
4.7857
eV
Direct band gap
4.7864
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB6C16_5_spg15
Decomposition
HfPbF6 PbF2
Computed at
2025-01-12 04:15:50.480611
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: agm008291616).
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 agm008291616
data_agm008291616
_cell_length_a 10.78031
_cell_length_b 10.78031
_cell_length_c 11.65450
_cell_angle_alpha 87.48878
_cell_angle_beta 92.51122
_cell_angle_gamma 139.49966
_cell_volume 878.67785
_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
Hf1 Hf 0.31368 0.31368 0.75000 1.00000
Hf2 Hf 0.68632 0.68632 0.25000 1.00000
Pb1 Pb 0.09826 0.27249 0.41738 1.00000
Pb2 Pb 0.50299 0.17932 0.44282 1.00000
Pb3 Pb 0.90174 0.72751 0.58262 1.00000
Pb4 Pb 0.49701 0.82068 0.55718 1.00000
Pb5 Pb 0.66652 0.10313 0.17702 1.00000
Pb6 Pb 0.72751 0.90174 0.91738 1.00000
Pb7 Pb 0.27249 0.09826 0.08262 1.00000
Pb8 Pb 0.10313 0.66652 0.32298 1.00000
Pb9 Pb 0.33348 0.89687 0.82298 1.00000
Pb10 Pb 0.89687 0.33348 0.67702 1.00000
Pb11 Pb 0.82068 0.49701 0.94282 1.00000
Pb12 Pb 0.17932 0.50299 0.05718 1.00000
F1 F 0.44780 0.92727 0.39327 1.00000
F2 F 0.17624 0.53988 0.44464 1.00000
F3 F 0.92727 0.44780 0.10673 1.00000
F4 F 0.00869 0.29377 0.24211 1.00000
F5 F 0.07273 0.55220 0.89327 1.00000
F6 F 0.53988 0.17624 0.05536 1.00000
F7 F 0.46064 0.54646 0.84335 1.00000
F8 F 0.29377 0.00869 0.25789 1.00000
F9 F 0.39437 0.23489 0.86082 1.00000
F10 F 0.60563 0.76511 0.13918 1.00000
F11 F 0.76511 0.60563 0.36082 1.00000
F12 F 0.25573 0.69108 0.68157 1.00000
F13 F 0.82376 0.46012 0.55536 1.00000
F14 F 0.70623 0.99131 0.74211 1.00000
F15 F 0.08588 0.16474 0.85016 1.00000
F16 F 0.99131 0.70623 0.75789 1.00000
F17 F 0.74427 0.30892 0.31843 1.00000
F18 F 0.83526 0.91412 0.35016 1.00000
F19 F 0.16474 0.08588 0.64984 1.00000
F20 F 0.46012 0.82376 0.94464 1.00000
F21 F 0.69108 0.25573 0.81843 1.00000
F22 F 0.14349 0.83601 0.98893 1.00000
F23 F 0.23489 0.39437 0.63918 1.00000
F24 F 0.16399 0.85651 0.48893 1.00000
F25 F 0.83601 0.14349 0.51107 1.00000
F26 F 0.54646 0.46064 0.65665 1.00000
F27 F 0.91412 0.83526 0.14984 1.00000
F28 F 0.45354 0.53936 0.34335 1.00000
F29 F 0.53936 0.45354 0.15665 1.00000
F30 F 0.30892 0.74427 0.18157 1.00000
F31 F 0.55220 0.07273 0.60673 1.00000
F32 F 0.85651 0.16399 0.01107 1.00000
