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ScPb4F10

Alexandria ALEX

Alex-ID: agm005995923 · Space group: I4/m (#87)

Basic Information

Formula
ScPb4F10
Alex-ID
agm005995923
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
250.80
ų
Cell a
6.1620
Å
Cell b
7.0848
Å
Cell c
7.0848
Å
α angle
79.10
°
β angle
64.22
°
γ angle
64.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScPb4F10
Sc
1.00 · 6.7%
Pb
4.00 · 26.7%
F
10.00 · 66.7%

Energy & Stability

Energy above hull
0.1692
eV/atom
Formation energy
-2.8735
eV/atom
Corrected total energy
-78.4723
eV
Raw total energy
-78.4723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6423
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_69_spg87

Decomposition

PbF2 Pb ScF3

Computed at

2023-08-08 04:47:31.629595

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: agm005995923).

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 agm005995923
data_agm005995923
_cell_length_a     6.16204
_cell_length_b     7.08478
_cell_length_c     7.08478
_cell_angle_alpha  79.09859
_cell_angle_beta   64.22242
_cell_angle_gamma  64.22242
_cell_volume       250.80331
_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 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.39819 0.80620 0.39743 1.00000
  Pb2 Pb 0.79562 0.60257 0.80620 1.00000
  Pb3 Pb 0.20438 0.39743 0.19380 1.00000
  Pb4 Pb 0.60181 0.19380 0.60257 1.00000
  F1 F 0.25000 0.50000 0.50000 1.00000
  F2 F 0.70198 0.26986 0.91184 1.00000
  F3 F 0.02816 0.08816 0.26986 1.00000
  F4 F 0.38618 0.91184 0.73014 1.00000
  F5 F 0.88368 0.73014 0.08816 1.00000
  F6 F 0.29802 0.73014 0.08816 1.00000
  F7 F 0.75000 0.50000 0.50000 1.00000
  F8 F 0.11632 0.26986 0.91184 1.00000
  F9 F 0.61382 0.08816 0.26986 1.00000
  F10 F 0.97184 0.91184 0.73014 1.00000
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