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Ca4PbF10

Alexandria ALEX

Alex-ID: agm022690399 · Space group: I4/m (#87)

Basic Information

Formula
Ca4PbF10
Alex-ID
agm022690399
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
221.08
ų
Cell a
6.8740
Å
Cell b
6.8740
Å
Cell c
6.8740
Å
α angle
99.60
°
β angle
99.60
°
γ angle
131.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4PbF10
Ca
4.00 · 26.7%
Pb
1.00 · 6.7%
F
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-3.9232
eV/atom
Corrected total energy
-84.7704
eV
Raw total energy
-84.7704
eV

Electronic Structure

Indirect band gap
5.4327
eV
Direct band gap
5.6226
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

PbF2 CaF2

Computed at

2025-01-20 17:35:42

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: agm022690399).

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 agm022690399
data_agm022690399
_cell_length_a     6.87403
_cell_length_b     6.87403
_cell_length_c     6.87403
_cell_angle_alpha  99.60438
_cell_angle_beta   99.60438
_cell_angle_gamma  131.78304
_cell_volume       221.07787
_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
  Ca1 Ca 0.80318 0.59914 0.40232 1.00000
  Ca2 Ca 0.59914 0.19682 0.79597 1.00000
  Ca3 Ca 0.40086 0.80318 0.20403 1.00000
  Ca4 Ca 0.19682 0.40086 0.59768 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  F1 F 0.25000 0.75000 0.50000 1.00000
  F2 F 0.05115 0.36318 0.89364 1.00000
  F3 F 0.84249 0.94885 0.31203 1.00000
  F4 F 0.63682 0.53046 0.68797 1.00000
  F5 F 0.46954 0.15751 0.10636 1.00000
  F6 F 0.94885 0.63682 0.10636 1.00000
  F7 F 0.75000 0.25000 0.50000 1.00000
  F8 F 0.53046 0.84249 0.89364 1.00000
  F9 F 0.36318 0.46954 0.31203 1.00000
  F10 F 0.15751 0.05115 0.68797 1.00000
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