MgPb3

Traditional Materials TRA

MP-ID: mp-976828 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

MgPb3

MP-ID

mp-976828

Elements

Sites

Density

9.2862

g/cm³

Volume

115.50

Å³

Cell a

3.5788

Cell b

3.5788

Cell c

10.4131

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

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 24)

2θ	d (Å)	I	hkl
8.49	10.4131	19.5	(0,0,0,1)
17.03	5.2066	7.6	(0,0,0,2)
25.66	3.4710	11.5	(0,0,0,3)
28.81	3.0993	31.0	(1,0,-1,0)
30.08	2.9705	19.1	(1,0,-1,1)
33.65	2.6632	100.0	(1,0,-1,2)
34.45	2.6033	18.1	(0,0,0,4)
38.96	2.3118	6.2	(1,0,-1,3)
45.50	1.9934	14.6	(1,0,-1,4)
51.04	1.7894	21.4	(2,-1,-1,0)
51.84	1.7635	1.7	(2,-1,-1,1)
52.97	1.7286	12.3	(1,0,-1,5)
54.20	1.6922	2.5	(2,-1,-1,2)
57.99	1.5905	7.7	(2,-1,-1,3)
59.67	1.5497	4.2	(2,0,-2,0)
60.39	1.5328	2.8	(2,0,-2,1)
61.21	1.5143	13.1	(1,0,-1,6)
62.43	1.4876	2.3	(0,0,0,7)
62.54	1.4853	5.8	(2,-2,0,2)
62.54	1.4853	11.6	(2,0,-2,2)
63.04	1.4746	13.1	(2,-1,-1,4)
63.04	1.4746	6.5	(1,1,-2,4)
66.02	1.4150	1.4	(2,0,-2,3)
70.18	1.3411	1.0	(1,-1,0,7)

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Energy Properties

Formation Energy/atom

-0.00153

eV/atom

Energy/atom

-3.19363

eV/atom

Energy above Hull

0.0121

eV/atom

Uncorrected Energy

-43.2588

eV/atom

Volume/atom

28.87

Å³

c/a Ratio

2.9097

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

Pb · 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

0.878

Family

Binary Alloy

Matrix Element

Pb · 0.750

Related Tasks

Related computation task IDs (2)

aaacdpcf aaaehjkp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976828

Reference Citation

The crystal structure and related material properties of MgPb3 were obtained from the Materials Project database (MP-ID: mp-976828, 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_MgPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57878124
_cell_length_b   3.57878124
_cell_length_c   10.41310970
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000447
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgPb3
_chemical_formula_sum   'Mg1 Pb3'
_cell_volume   115.49983410
_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
  Mg  Mg0  1  0.33333300  0.66666700  0.50000000  1.0
  Pb  Pb1  1  0.66666700  0.33333300  0.73044446  1.0
  Pb  Pb2  1  0.33333300  0.66666700  0.00000000  1.0
  Pb  Pb3  1  0.66666700  0.33333300  0.26955554  1.0

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