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KScPbF6

Alexandria ALEX

Alex-ID: agm005072215 · Space group: P3 (#143)

Basic Information

Formula
KScPbF6
Alex-ID
agm005072215
Elements
4
Sites
9
Space group
P3 (#143)
Crystal system
trigonal
Volume
140.37
ų
Cell a
5.9593
Å
Cell b
5.9592
Å
Cell c
4.5643
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KScPbF6
K
1.00 · 11.1%
Sc
1.00 · 11.1%
Pb
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-3.4790
eV/atom
Corrected total energy
-50.9763
eV
Raw total energy
-50.9763
eV

Electronic Structure

Indirect band gap
5.5564
eV
Direct band gap
5.6223
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_66_spg143

Decomposition

KScF4 PbF2

Computed at

2022-12-15 07:28:12.335642

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: agm005072215).

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 agm005072215
data_agm005072215
_cell_length_a     5.95926
_cell_length_b     5.95921
_cell_length_c     4.56426
_cell_angle_alpha  90.00003
_cell_angle_beta   89.99660
_cell_angle_gamma  59.99567
_cell_volume       140.36663
_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 0.99999 1.00000 0.82825 1.00000
  Sc1 Sc 0.33332 0.33333 0.56769 1.00000
  Pb1 Pb 0.66663 0.66668 0.18776 1.00000
  F1 F 0.09366 0.25295 0.33158 1.00000
  F2 F 0.44285 0.99976 0.80717 1.00000
  F3 F 0.55735 0.44288 0.80715 1.00000
  F4 F 0.99973 0.55739 0.80721 1.00000
  F5 F 0.25288 0.65340 0.33156 1.00000
  F6 F 0.65337 0.09366 0.33154 1.00000
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