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HfPb2F8

Alexandria ALEX

Alex-ID: agm005870586 · Space group: C2/m (#12)

Basic Information

Formula
HfPb2F8
Alex-ID
agm005870586
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.00
ų
Cell a
4.8886
Å
Cell b
7.1441
Å
Cell c
7.1441
Å
α angle
66.50
°
β angle
63.30
°
γ angle
63.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfPb2F8
Pb
2.00 · 18.2%
Hf
1.00 · 9.1%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-3.3987
eV/atom
Corrected total energy
-66.1205
eV
Raw total energy
-66.1205
eV

Electronic Structure

Indirect band gap
5.0064
eV
Direct band gap
5.1620
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_388_spg12

Decomposition

HfPbF6 PbF2

Computed at

2023-10-15 20:23:12.339401

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: agm005870586).

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 agm005870586
data_agm005870586
_cell_length_a     4.88860
_cell_length_b     7.14410
_cell_length_c     7.14410
_cell_angle_alpha  66.50403
_cell_angle_beta   63.30498
_cell_angle_gamma  63.30498
_cell_volume       192.99836
_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 0.02931 0.65478 0.65478 1.00000
  Pb2 Pb 0.97069 0.34522 0.34522 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  F1 F 0.01637 0.29871 0.93510 1.00000
  F2 F 0.98363 0.06490 0.70129 1.00000
  F3 F 0.47905 0.87588 0.87588 1.00000
  F4 F 0.52095 0.12412 0.12412 1.00000
  F5 F 0.01637 0.93510 0.29871 1.00000
  F6 F 0.98363 0.70129 0.06490 1.00000
  F7 F 0.65140 0.58314 0.58314 1.00000
  F8 F 0.34860 0.41686 0.41686 1.00000
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