Navigation

HEAS Data Platform · Materials Science Database

CePbF7

Alexandria ALEX

Alex-ID: agm024250672 · Space group: P1 (#1)

Basic Information

Formula
CePbF7
Alex-ID
agm024250672
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
326.13
ų
Cell a
5.9952
Å
Cell b
6.3616
Å
Cell c
8.7672
Å
α angle
77.39
°
β angle
88.17
°
γ angle
89.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePbF7
Ce
2.00 · 11.1%
Pb
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-3.3473
eV/atom
Corrected total energy
-99.4242
eV
Raw total energy
-99.4242
eV

Electronic Structure

Indirect band gap
1.1243
eV
Direct band gap
1.1388
eV
DOS at Fermi level
-0.0165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

PbF3 CeF4

Computed at

2024-12-31 04:57:24

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: agm024250672).

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 agm024250672
data_agm024250672
_cell_length_a     5.99517
_cell_length_b     6.36159
_cell_length_c     8.76715
_cell_angle_alpha  77.38774
_cell_angle_beta   88.16688
_cell_angle_gamma  89.30792
_cell_volume       326.12901
_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 0.74365 0.82867 0.18018 1.00000
  Ce2 Ce 0.27092 0.15834 0.80700 1.00000
  Pb1 Pb 0.77564 0.69567 0.71382 1.00000
  Pb2 Pb 0.25217 0.30361 0.27018 1.00000
  F1 F 0.46044 0.97337 0.02186 1.00000
  F2 F 0.97384 0.01269 0.00560 1.00000
  F3 F 0.45496 0.58177 0.25197 1.00000
  F4 F 0.98102 0.35820 0.74612 1.00000
  F5 F 0.71997 0.75054 0.43093 1.00000
  F6 F 0.25671 0.26505 0.51137 1.00000
  F7 F 0.99178 0.53898 0.26396 1.00000
  F8 F 0.46055 0.45265 0.74787 1.00000
  F9 F 0.55574 0.12747 0.26707 1.00000
  F10 F 0.12454 0.88531 0.73934 1.00000
  F11 F 0.56925 0.02634 0.71456 1.00000
  F12 F 0.03953 0.03734 0.30109 1.00000
  F13 F 0.75217 0.64245 0.99981 1.00000
  F14 F 0.24092 0.36154 0.02728 1.00000
Get direct link