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CePb2F8

Alexandria ALEX

Alex-ID: agm081010508 · Space group: C2 (#5)

Basic Information

Formula
CePb2F8
Alex-ID
agm081010508
Elements
3
Sites
11
Space group
C2 (#5)
Crystal system
monoclinic
Volume
201.68
ų
Cell a
6.7703
Å
Cell b
6.7703
Å
Cell c
5.7005
Å
α angle
68.67
°
β angle
111.33
°
γ angle
74.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePb2F8
Ce
1.00 · 9.1%
Pb
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-3.3277
eV/atom
Corrected total energy
-61.3193
eV
Raw total energy
-61.3193
eV

Electronic Structure

Indirect band gap
1.5398
eV
Direct band gap
1.5555
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_212_spg2

Decomposition

CePbF6 PbF2

Computed at

2025-02-24 00:28:57

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: agm081010508).

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 agm081010508
data_agm081010508
_cell_length_a     6.77027
_cell_length_b     6.77027
_cell_length_c     5.70048
_cell_angle_alpha  68.66889
_cell_angle_beta   111.33111
_cell_angle_gamma  74.69185
_cell_volume       201.68375
_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
  Ce1 Ce 0.94738 0.94738 0.50000 1.00000
  Pb1 Pb 0.61702 0.61702 0.00000 1.00000
  Pb2 Pb 0.21106 0.21106 0.00000 1.00000
  F1 F 0.85288 0.21858 0.03889 1.00000
  F2 F 0.29531 0.95542 0.49586 1.00000
  F3 F 0.69007 0.87466 0.19082 1.00000
  F4 F 0.21858 0.85288 0.96111 1.00000
  F5 F 0.95542 0.29531 0.50414 1.00000
  F6 F 0.21667 0.58358 0.66624 1.00000
  F7 F 0.87466 0.69007 0.80918 1.00000
  F8 F 0.58358 0.21667 0.33376 1.00000
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