Navigation

HEAS Data Platform · Materials Science Database

H4PbS

Alexandria ALEX

Alex-ID: agm005892001 · Space group: C2/c (#15)

Basic Information

Formula
H4PbS
Alex-ID
agm005892001
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
254.25
ų
Cell a
6.8759
Å
Cell b
6.8759
Å
Cell c
5.8400
Å
α angle
95.41
°
β angle
95.41
°
γ angle
110.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4PbS
H
8.00 · 66.7%
Pb
2.00 · 16.7%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0557
eV/atom
Formation energy
-0.2486
eV/atom
Corrected total energy
-44.5731
eV
Raw total energy
-43.2462
eV

Electronic Structure

Indirect band gap
1.3669
eV
Direct band gap
1.3857
eV
DOS at Fermi level
-0.0014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2584_spg15

Decomposition

HPbS H3S H6Pb

Computed at

2023-07-12 14:08:05.609797

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: agm005892001).

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 agm005892001
data_agm005892001
_cell_length_a     6.87587
_cell_length_b     6.87587
_cell_length_c     5.84000
_cell_angle_alpha  95.40845
_cell_angle_beta   95.40845
_cell_angle_gamma  110.95343
_cell_volume       254.25181
_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 0.72520 0.43596 0.08508 1.00000
  H2 H 0.69804 0.51207 0.01558 1.00000
  H3 H 0.43596 0.72520 0.58508 1.00000
  H4 H 0.51207 0.69804 0.51558 1.00000
  H5 H 0.27480 0.56404 0.91492 1.00000
  H6 H 0.56404 0.27480 0.41492 1.00000
  H7 H 0.30196 0.48793 0.98442 1.00000
  H8 H 0.48793 0.30196 0.48442 1.00000
  Pb1 Pb 0.88666 0.11334 0.75000 1.00000
  Pb2 Pb 0.11334 0.88666 0.25000 1.00000
  S1 S 0.11253 0.88747 0.75000 1.00000
  S2 S 0.88747 0.11253 0.25000 1.00000
Get direct link