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H7Pb2S

Alexandria ALEX

Alex-ID: agm006199750 · Space group: P-1 (#2)

Basic Information

Formula
H7Pb2S
Alex-ID
agm006199750
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
133.54
ų
Cell a
6.4195
Å
Cell b
6.0125
Å
Cell c
5.2228
Å
α angle
126.30
°
β angle
57.04
°
γ angle
117.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H7Pb2S
Pb
2.00 · 20.0%
H
7.00 · 70.0%
S
1.00 · 10.0%

Energy & Stability

Energy above hull
0.5201
eV/atom
Formation energy
0.3066
eV/atom
Corrected total energy
-31.1564
eV
Raw total energy
-30.4930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1000_spg12

Decomposition

HPbS H6Pb

Computed at

2024-02-07 13:27:21

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: agm006199750).

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 agm006199750
data_agm006199750
_cell_length_a     6.41951
_cell_length_b     6.01251
_cell_length_c     5.22285
_cell_angle_alpha  126.29765
_cell_angle_beta   57.04346
_cell_angle_gamma  117.25611
_cell_volume       133.54381
_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 0.34408 0.05228 0.01284 1.00000
  Pb2 Pb 0.60212 0.65917 0.98087 1.00000
  H1 H 0.14236 0.55480 0.18874 1.00000
  H2 H 0.80416 0.15666 0.80489 1.00000
  H3 H 0.21089 0.32315 0.67996 1.00000
  H4 H 0.99773 0.11777 0.99522 1.00000
  H5 H 0.47345 0.85588 0.49683 1.00000
  H6 H 0.73560 0.38830 0.31365 1.00000
  H7 H 0.94877 0.59367 0.99838 1.00000
  S1 S 0.97325 0.35572 0.99678 1.00000
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