ScPb6F16
Alexandria ALEXAlex-ID: agm008291534 · Space group: C2/c (#15)
Basic Information
Formula
ScPb6F16
Alex-ID
agm008291534
Elements
3
Sites
46
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
777.73
ų
Cell a
10.0444
Å
Cell b
10.0444
Å
Cell c
11.1637
Å
α angle
90.97
°
β angle
90.97
°
γ angle
43.68
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ScPb6F16
Sc
2.00 · 4.3%
Pb
12.00 · 26.1%
F
32.00 · 69.6%
Energy & Stability
Energy above hull
0.0749
eV/atom
Formation energy
-2.8703
eV/atom
Corrected total energy
-234.6530
eV
Raw total energy
-234.6530
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.5623
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB6C16_5_spg15
Decomposition
PbF3 PbF2 ScF3
Computed at
2024-07-09 16:24:51.013527
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: agm008291534).
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 agm008291534
data_agm008291534
_cell_length_a 10.04444
_cell_length_b 10.04444
_cell_length_c 11.16372
_cell_angle_alpha 90.96668
_cell_angle_beta 90.96668
_cell_angle_gamma 43.67955
_cell_volume 777.73249
_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
Sc1 Sc 0.66039 0.33961 0.75000 1.00000
Sc2 Sc 0.33961 0.66039 0.25000 1.00000
Pb1 Pb 0.88155 0.24882 0.38513 1.00000
Pb2 Pb 0.51755 0.18479 0.45051 1.00000
Pb3 Pb 0.11845 0.75118 0.61487 1.00000
Pb4 Pb 0.48245 0.81521 0.54949 1.00000
Pb5 Pb 0.33741 0.08154 0.18029 1.00000
Pb6 Pb 0.24882 0.88155 0.88513 1.00000
Pb7 Pb 0.75118 0.11845 0.11487 1.00000
Pb8 Pb 0.91846 0.66259 0.31971 1.00000
Pb9 Pb 0.66259 0.91846 0.81971 1.00000
Pb10 Pb 0.08154 0.33741 0.68029 1.00000
Pb11 Pb 0.18479 0.51755 0.95051 1.00000
Pb12 Pb 0.81521 0.48245 0.04949 1.00000
F1 F 0.56353 0.90227 0.39542 1.00000
F2 F 0.78167 0.51141 0.46774 1.00000
F3 F 0.09773 0.43647 0.10458 1.00000
F4 F 0.99406 0.31325 0.24484 1.00000
F5 F 0.90227 0.56353 0.89542 1.00000
F6 F 0.48859 0.21833 0.03226 1.00000
F7 F 0.51188 0.61959 0.71332 1.00000
F8 F 0.68675 0.00594 0.25516 1.00000
F9 F 0.70049 0.34171 0.93217 1.00000
F10 F 0.29951 0.65829 0.06783 1.00000
F11 F 0.34171 0.70049 0.43217 1.00000
F12 F 0.73709 0.70546 0.66397 1.00000
F13 F 0.21833 0.48859 0.53226 1.00000
F14 F 0.31325 0.99406 0.74484 1.00000
F15 F 0.91916 0.24312 0.73774 1.00000
F16 F 0.00594 0.68675 0.75516 1.00000
F17 F 0.26291 0.29454 0.33603 1.00000
F18 F 0.24312 0.91916 0.23774 1.00000
F19 F 0.75688 0.08084 0.76226 1.00000
F20 F 0.51141 0.78167 0.96774 1.00000
F21 F 0.29454 0.26291 0.83603 1.00000
F22 F 0.88064 0.86079 0.99381 1.00000
F23 F 0.65829 0.29951 0.56783 1.00000
F24 F 0.86079 0.88064 0.49381 1.00000
F25 F 0.13921 0.11936 0.50619 1.00000
F26 F 0.38041 0.48812 0.78668 1.00000
F27 F 0.08084 0.75688 0.26226 1.00000
F28 F 0.61959 0.51188 0.21332 1.00000
F29 F 0.48812 0.38041 0.28668 1.00000
F30 F 0.70546 0.73709 0.16397 1.00000
F31 F 0.43647 0.09773 0.60458 1.00000
F32 F 0.11936 0.13921 0.00619 1.00000
