Hg3Pb

Traditional Materials TRA

MP-ID: mp-1184700 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Hg3Pb

MP-ID

mp-1184700

Elements

Sites

Density

12.7699

g/cm³

Volume

210.39

Å³

Cell a

6.8697

Cell b

6.8697

Cell c

5.1478

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 15)

2θ	d (Å)	I	hkl
30.04	2.9747	24.4	(2,0,-2,0)
34.83	2.5756	100.0	(2,0,-2,1)
34.86	2.5739	22.3	(0,0,0,2)
46.67	1.9464	14.9	(2,0,-2,2)
53.34	1.7174	20.0	(4,-2,-2,0)
62.44	1.4873	3.1	(4,0,-4,0)
62.49	1.4864	19.0	(2,0,-2,3)
65.30	1.4289	16.4	(4,0,-4,1)
65.32	1.4286	22.0	(4,-2,-2,2)
73.55	1.2878	3.9	(4,0,-4,2)
73.60	1.2870	2.7	(0,0,0,4)
81.49	1.1812	3.1	(2,0,-2,4)
86.58	1.1243	2.6	(6,-2,-4,0)
86.62	1.1239	8.1	(4,0,-4,3)
89.15	1.0984	15.1	(6,-2,-4,1)

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Energy Properties

Formation Energy/atom

0.06835

eV/atom

Energy/atom

-51.02879

eV/atom

Energy above Hull

0.0684

eV/atom

Uncorrected Energy

-51.0288

eV/atom

Volume/atom

26.30

Å³

c/a Ratio

0.7494

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hg · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.676

Family

Binary Alloy

Matrix Element

Hg · 0.750

Related Tasks

Related computation task IDs (5)

aaadojeh aaadvtft aaaelqpz aaaeqhip aaaficew

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184700

Reference Citation

The crystal structure and related material properties of Hg3Pb were obtained from the Materials Project database (MP-ID: mp-1184700, 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…

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Raw CIF Data

# generated using pymatgen
data_Hg3Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86967899
_cell_length_b   6.86967899
_cell_length_c   5.14779307
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999723
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3Pb
_chemical_formula_sum   'Hg6 Pb2'
_cell_volume   210.38976677
_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
  Hg  Hg0  1  0.16183906  0.32367812  0.25000000  1.0
  Hg  Hg1  1  0.67632188  0.83816094  0.25000000  1.0
  Hg  Hg2  1  0.16183906  0.83816094  0.25000000  1.0
  Hg  Hg3  1  0.83816094  0.67632188  0.75000000  1.0
  Hg  Hg4  1  0.32367812  0.16183906  0.75000000  1.0
  Hg  Hg5  1  0.83816094  0.16183906  0.75000000  1.0
  Pb  Pb6  1  0.33333300  0.66666700  0.75000000  1.0
  Pb  Pb7  1  0.66666700  0.33333300  0.25000000  1.0

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