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HfH2PbCl8

Alexandria ALEX

Alex-ID: agm007548552 · Space group: P-1 (#2)

Basic Information

Formula
HfH2PbCl8
Alex-ID
agm007548552
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
390.46
ų
Cell a
6.8122
Å
Cell b
7.1197
Å
Cell c
8.0699
Å
α angle
87.38
°
β angle
88.39
°
γ angle
87.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfH2PbCl8
Hf
1.00 · 8.3%
H
2.00 · 16.7%
Pb
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-1.6434
eV/atom
Corrected total energy
-49.8927
eV
Raw total energy
-49.8927
eV

Electronic Structure

Indirect band gap
3.6910
eV
Direct band gap
3.6939
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_487_spg2

Decomposition

HfPbCl6 HCl

Computed at

2025-04-01 03:08:20.973812

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: agm007548552).

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 agm007548552
data_agm007548552
_cell_length_a     6.81220
_cell_length_b     7.11973
_cell_length_c     8.06987
_cell_angle_alpha  87.37628
_cell_angle_beta   88.39015
_cell_angle_gamma  87.43345
_cell_volume       390.46147
_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
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  H1 H 0.75636 0.69996 0.28919 1.00000
  H2 H 0.24364 0.30004 0.71081 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.19043 0.82416 0.78624 1.00000
  Cl2 Cl 0.21171 0.26695 0.95054 1.00000
  Cl3 Cl 0.77576 0.13270 0.78335 1.00000
  Cl4 Cl 0.80957 0.17584 0.21376 1.00000
  Cl5 Cl 0.78829 0.73305 0.04946 1.00000
  Cl6 Cl 0.22424 0.86730 0.21665 1.00000
  Cl7 Cl 0.26279 0.31942 0.54304 1.00000
  Cl8 Cl 0.73721 0.68058 0.45696 1.00000
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