Navigation

HEAS Data Platform · Materials Science Database

HPb3Cl4OF

Alexandria ALEX

Alex-ID: agm005238158 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
HPb3Cl4OF
Alex-ID
agm005238158
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
509.39
ų
Cell a
7.2339
Å
Cell b
8.0188
Å
Cell c
9.4733
Å
α angle
109.56
°
β angle
96.77
°
γ angle
95.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HPb3Cl4OF
H
2.00 · 10.0%
Pb
6.00 · 30.0%
Cl
8.00 · 40.0%
O
2.00 · 10.0%
F
2.00 · 10.0%

Energy & Stability

Energy above hull
0.4778
eV/atom
Formation energy
-1.2376
eV/atom
Corrected total energy
-76.2707
eV
Raw total energy
-74.8661
eV

Electronic Structure

Indirect band gap
0.2922
eV
Direct band gap
0.3135
eV
DOS at Fermi level
1.6785
Total magnetisation
1.9976
μB

Additional Information

Prototype ID

ABCD3E4_21_spg2

Decomposition

Pb2Cl2O PbClF H2O PbCl2

Computed at

2023-05-08 05:45:24.831467

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: agm005238158).

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 agm005238158
data_agm005238158
_cell_length_a     7.23388
_cell_length_b     8.01881
_cell_length_c     9.47333
_cell_angle_alpha  109.56105
_cell_angle_beta   96.77063
_cell_angle_gamma  95.05287
_cell_volume       509.39468
_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
  H1 H 0.97337 0.77539 0.02878 1.00000
  H2 H 0.02663 0.22461 0.97122 1.00000
  Pb1 Pb 0.23025 0.80685 0.38983 1.00000
  Pb2 Pb 0.76975 0.19315 0.61017 1.00000
  Pb3 Pb 0.64491 0.80232 0.13343 1.00000
  Pb4 Pb 0.35509 0.19768 0.86657 1.00000
  Pb5 Pb 0.68239 0.67665 0.54732 1.00000
  Pb6 Pb 0.31761 0.32335 0.45268 1.00000
  Cl1 Cl 0.95325 0.11157 0.32619 1.00000
  Cl2 Cl 0.04675 0.88843 0.67381 1.00000
  Cl3 Cl 0.59997 0.91045 0.82938 1.00000
  Cl4 Cl 0.40003 0.08955 0.17062 1.00000
  Cl5 Cl 0.85795 0.58264 0.29093 1.00000
  Cl6 Cl 0.14205 0.41736 0.70907 1.00000
  Cl7 Cl 0.30951 0.58346 0.09595 1.00000
  Cl8 Cl 0.69049 0.41654 0.90405 1.00000
  O1 O 0.62263 0.39860 0.53751 1.00000
  O2 O 0.37737 0.60140 0.46249 1.00000
  F1 F 0.59569 0.88277 0.39720 1.00000
  F2 F 0.40431 0.11723 0.60280 1.00000
Get direct link