MgPb3

Traditional Materials TRA

MP-ID: mp-976824 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

MgPb3

MP-ID

mp-976824

Elements

Sites

Density

9.3089

g/cm³

Volume

115.22

Å³

Cell a

6.0655

Cell b

6.0655

Cell c

6.0655

α Angle

133.55

β Angle

133.55

γ Angle

67.79

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

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
17.62	5.0346	7.9	(1,1,-1)
20.55	4.3210	22.2	(1,0,0)
26.35	3.3827	6.2	(0,0,1)
31.87	2.8078	100.0	(1,1,0)
32.59	2.7476	7.4	(2,1,-1)
35.67	2.5173	18.6	(2,2,-2)
37.60	2.3919	32.4	(1,-1,1)
41.81	2.1605	3.8	(2,0,0)
43.23	2.0927	7.0	(1,0,1)
44.88	2.0195	3.1	(2,2,-1)
49.08	1.8561	2.4	(3,2,-2)
50.60	1.8041	4.5	(2,1,0)
52.80	1.7340	24.8	(3,1,-1)
54.23	1.6914	11.5	(0,0,2)
57.48	1.6033	1.5	(1,1,1)
58.61	1.5750	1.5	(2,-1,1)
61.27	1.5128	1.3	(1,-1,2)
61.70	1.5034	15.7	(3,3,-2)
63.43	1.4664	2.3	(3,2,-1)
64.30	1.4488	27.8	(2,0,1)
64.72	1.4403	1.1	(3,0,0)
66.61	1.4039	12.6	(2,2,0)
71.76	1.3154	1.6	(1,0,2)
72.96	1.2967	1.6	(3,1,0)

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Energy Properties

Formation Energy/atom

0.02080

eV/atom

Energy/atom

-3.17130

eV/atom

Energy above Hull

0.0344

eV/atom

Uncorrected Energy

-43.2451

eV/atom

Volume/atom

28.80

Å³

c/a Ratio

1.0000

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

0.863

Family

Binary Alloy

Matrix Element

Pb · 0.750

Related Tasks

Related computation task IDs (2)

aaacdpdj aaaekwpc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976824

Reference Citation

The crystal structure and related material properties of MgPb3 were obtained from the Materials Project database (MP-ID: mp-976824, 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_MgPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06545067
_cell_length_b   6.06545067
_cell_length_c   6.06545067
_cell_angle_alpha   133.54884135
_cell_angle_beta   133.54884135
_cell_angle_gamma   67.79353034
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgPb3
_chemical_formula_sum   'Mg1 Pb3'
_cell_volume   115.21758690
_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  -0.00000000  -0.00000000  -0.00000000  1.0
  Pb  Pb1  1  0.50000000  0.50000000  -0.00000000  1.0
  Pb  Pb2  1  0.75000000  0.25000000  0.50000000  1.0
  Pb  Pb3  1  0.25000000  0.75000000  0.50000000  1.0

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