PbS
Traditional Materials TRAMP-ID: mp-1009551 · Space group: P-6m2 (#187)
Basic Information
Formula
PbS
MP-ID
mp-1009551
Elements
2
Sites
2
Density
7.2408
g/cm³
Volume
54.87
ų
Cell a
4.0897
Å
Cell b
4.0897
Å
Cell c
3.7882
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.48 | 3.7882 | 25.2 | (0,0,0,1) |
| 25.14 | 3.5418 | 80.8 | (1,0,-1,0) |
| 34.67 | 2.5871 | 100.0 | (1,0,-1,1) |
| 44.30 | 2.0449 | 28.7 | (2,-1,-1,0) |
| 48.03 | 1.8941 | 7.6 | (0,0,0,2) |
| 50.74 | 1.7994 | 21.3 | (2,-1,-1,1) |
| 51.61 | 1.7709 | 8.1 | (2,0,-2,0) |
| 51.61 | 1.7709 | 4.1 | (2,-2,0,0) |
| 54.98 | 1.6702 | 20.3 | (1,0,-1,2) |
| 57.44 | 1.6043 | 23.8 | (2,0,-2,1) |
| 67.39 | 1.3896 | 5.6 | (1,1,-2,2) |
| 67.39 | 1.3896 | 11.2 | (2,-1,-1,2) |
| 70.32 | 1.3387 | 10.0 | (3,-1,-2,0) |
| 73.16 | 1.2936 | 9.0 | (2,0,-2,2) |
| 75.25 | 1.2627 | 1.2 | (0,0,0,3) |
| 75.29 | 1.2622 | 7.3 | (2,1,-3,1) |
| 75.29 | 1.2622 | 14.7 | (3,-1,-2,1) |
| 80.81 | 1.1894 | 9.3 | (1,0,-1,3) |
| 81.54 | 1.1806 | 3.4 | (3,0,-3,0) |
| 81.54 | 1.1806 | 1.7 | (3,-3,0,0) |
| 86.31 | 1.1271 | 3.4 | (3,0,-3,1) |
| 86.31 | 1.1271 | 1.7 | (3,-3,0,1) |
| 89.69 | 1.0932 | 11.4 | (3,-1,-2,2) |
Energy Properties
Formation Energy/atom
-0.66024
eV/atom
Energy/atom
-4.58526
eV/atom
Energy above Hull
0.1238
eV/atom
Uncorrected Energy
-4.3338
eV/atom
Volume/atom
27.44
ų
c/a Ratio
0.9263
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pb · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.627
Family
Binary Alloy
Matrix Element
Pb · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009551
Reference Citation
The crystal structure and related material properties of PbS were obtained from the Materials Project database (MP-ID: mp-1009551, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_PbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08969769
_cell_length_b 4.08969769
_cell_length_c 3.78816700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999493
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbS
_chemical_formula_sum 'Pb1 S1'
_cell_volume 54.87091243
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.00000000 0.00000000 0.00000000 1.0
S S1 1 0.66666700 0.33333300 0.50000000 1.0
