HPb
Traditional Materials TRAMP-ID: mp-1184731 · Space group: P6_3mc (#186)
Basic Information
Formula
HPb
MP-ID
mp-1184731
Elements
2
Sites
4
Density
8.6291
g/cm³
Volume
80.13
ų
Cell a
3.5250
Å
Cell b
3.5250
Å
Cell c
7.4468
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.90 | 3.7234 | 66.0 | (0,0,0,2) |
| 29.26 | 3.0527 | 10.4 | (1,-1,0,0) |
| 29.26 | 3.0527 | 20.8 | (1,0,-1,0) |
| 31.68 | 2.8246 | 50.0 | (1,-1,0,1) |
| 31.68 | 2.8246 | 100.0 | (1,0,-1,1) |
| 38.12 | 2.3607 | 30.6 | (1,0,-1,2) |
| 47.19 | 1.9259 | 51.7 | (1,0,-1,3) |
| 48.92 | 1.8617 | 10.3 | (0,0,0,4) |
| 51.88 | 1.7625 | 17.5 | (2,-1,-1,0) |
| 51.88 | 1.7625 | 8.7 | (1,1,-2,0) |
| 57.89 | 1.5930 | 24.9 | (2,-1,-1,2) |
| 57.89 | 1.5930 | 12.5 | (1,1,-2,2) |
| 58.03 | 1.5895 | 9.4 | (1,0,-1,4) |
| 60.67 | 1.5264 | 1.4 | (2,-2,0,0) |
| 60.67 | 1.5264 | 2.7 | (2,0,-2,0) |
| 62.07 | 1.4953 | 7.6 | (2,-2,0,1) |
| 62.07 | 1.4953 | 15.3 | (2,0,-2,1) |
| 66.17 | 1.4123 | 2.1 | (2,-2,0,2) |
| 66.17 | 1.4123 | 4.2 | (2,0,-2,2) |
| 70.33 | 1.3386 | 5.3 | (1,-1,0,5) |
| 70.33 | 1.3386 | 10.7 | (1,0,-1,5) |
| 72.73 | 1.3002 | 4.9 | (2,-2,0,3) |
| 72.73 | 1.3002 | 9.8 | (2,0,-2,3) |
| 74.07 | 1.2799 | 12.5 | (2,-1,-1,4) |
Energy Properties
Formation Energy/atom
0.48312
eV/atom
Energy/atom
-29.38700
eV/atom
Energy above Hull
0.4831
eV/atom
Uncorrected Energy
-3.0696
eV/atom
Volume/atom
20.03
ų
c/a Ratio
2.1126
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
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
H · 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
0.424
Family
Binary Alloy
Matrix Element
H · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184731
Reference Citation
The crystal structure and related material properties of HPb were obtained from the Materials Project database (MP-ID: mp-1184731, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_HPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52496901
_cell_length_b 3.52496901
_cell_length_c 7.44684100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001893
_symmetry_Int_Tables_number 1
_chemical_formula_structural HPb
_chemical_formula_sum 'H2 Pb2'
_cell_volume 80.13333840
_cell_formula_units_Z 2
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
H H0 1 0.66666700 0.33333300 0.53652800 1.0
H H1 1 0.33333300 0.66666700 0.03652800 1.0
Pb Pb2 1 0.66666700 0.33333300 0.83847300 1.0
Pb Pb3 1 0.33333300 0.66666700 0.33847300 1.0
