Navigation

HEAS Data Platform · Materials Science Database

CaPb4F10

Alexandria ALEX

Alex-ID: agm022607367 · Space group: I4/m (#87)

Basic Information

Formula
CaPb4F10
Alex-ID
agm022607367
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
256.77
ų
Cell a
7.2245
Å
Cell b
7.2245
Å
Cell c
7.2245
Å
α angle
99.62
°
β angle
99.62
°
γ angle
131.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPb4F10
Ca
1.00 · 6.7%
Pb
4.00 · 26.7%
F
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-3.0006
eV/atom
Corrected total energy
-76.0506
eV
Raw total energy
-76.0506
eV

Electronic Structure

Indirect band gap
4.6233
eV
Direct band gap
4.7949
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

PbF2 CaF2

Computed at

2024-12-17 15:33:57

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: agm022607367).

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 agm022607367
data_agm022607367
_cell_length_a     7.22448
_cell_length_b     7.22448
_cell_length_c     7.22448
_cell_angle_alpha  99.62081
_cell_angle_beta   99.62081
_cell_angle_gamma  131.73959
_cell_volume       256.77476
_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 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.39821 0.79703 0.19524 1.00000
  Pb2 Pb 0.79703 0.60179 0.39882 1.00000
  Pb3 Pb 0.20297 0.39821 0.60118 1.00000
  Pb4 Pb 0.60179 0.20297 0.80476 1.00000
  F1 F 0.75000 0.25000 0.50000 1.00000
  F2 F 0.14147 0.04748 0.71226 1.00000
  F3 F 0.57078 0.85853 0.90600 1.00000
  F4 F 0.95252 0.66478 0.09400 1.00000
  F5 F 0.33522 0.42922 0.28774 1.00000
  F6 F 0.85853 0.95252 0.28774 1.00000
  F7 F 0.25000 0.75000 0.50000 1.00000
  F8 F 0.66478 0.57078 0.71226 1.00000
  F9 F 0.04748 0.33522 0.90600 1.00000
  F10 F 0.42922 0.14147 0.09400 1.00000
Get direct link