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Ca2PbF8

Alexandria ALEX

Alex-ID: agm002149205 · Space group: P1 (#1)

Basic Information

Formula
Ca2PbF8
Alex-ID
agm002149205
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
147.13
ų
Cell a
4.3687
Å
Cell b
6.0658
Å
Cell c
7.1824
Å
α angle
63.78
°
β angle
68.78
°
γ angle
99.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2PbF8
Pb
1.00 · 9.1%
Ca
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
-3.3017
eV/atom
Corrected total energy
-55.3959
eV
Raw total energy
-55.3959
eV

Electronic Structure

Indirect band gap
1.8440
eV
Direct band gap
1.9300
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_17_spg12

Decomposition

CaPbF6 CaF2

Computed at

2018-06-12 20:26:19

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: agm002149205).

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 agm002149205
data_agm002149205
_cell_length_a     4.36871
_cell_length_b     6.06576
_cell_length_c     7.18238
_cell_angle_alpha  63.78343
_cell_angle_beta   68.78309
_cell_angle_gamma  99.16395
_cell_volume       147.13155
_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
  Pb1 Pb 0.85210 0.02776 0.01224 1.00000
  Ca1 Ca 0.47809 0.29883 0.37556 1.00000
  Ca2 Ca 0.54303 0.68598 0.69782 1.00000
  F1 F 0.96066 0.37707 0.03448 1.00000
  F2 F 0.17123 0.38971 0.65600 1.00000
  F3 F 0.42712 0.92106 0.36007 1.00000
  F4 F 0.51174 0.68779 0.05071 1.00000
  F5 F 0.88385 0.11987 0.48285 1.00000
  F6 F 0.86456 0.70022 0.29595 1.00000
  F7 F 0.17966 0.92100 0.77424 1.00000
  F8 F 0.46661 0.20121 0.92675 1.00000
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