MgPb5

传统材料 TRA

MP-ID: mp-976969 · Space group: R32 (#155)

Materials Project API

Basic Information

Formula

MgPb5

MP-ID

mp-976969

Elements

Sites

Density

9.9433

g/cm³

Volume

177.07

Å³

Cell a

6.7537

Cell b

6.7537

Cell c

6.7537

α Angle

52.04

β Angle

52.04

γ Angle

52.04

Space Group

R32

Point Group

Crystal System

Trigonal

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
15.22	5.8231	4.2	(1,1,1)
18.02	4.9237	8.3	(1,0,0)
20.07	4.4246	6.8	(1,1,0)
26.81	3.3259	4.2	(2,1,1)
30.16	2.9628	24.3	(1,0,-1)
30.71	2.9116	28.5	(2,2,2)
30.96	2.8880	1.9	(2,2,1)
33.95	2.6406	100.0	(2,1,0)
35.36	2.5386	2.1	(1,1,-1)
36.50	2.4618	1.3	(2,0,0)
40.18	2.2443	1.4	(3,2,2)
40.79	2.2123	1.2	(2,2,0)
43.58	2.0767	18.3	(3,2,1)
47.14	1.9278	1.7	(2,0,-1)
53.57	1.7106	6.2	(1,1,-2)
53.57	1.7106	12.3	(2,-1,-1)
56.69	1.6236	23.7	(4,3,2)
62.72	1.4814	3.2	(2,0,-2)
63.03	1.4749	22.9	(4,1,1)
63.95	1.4558	3.7	(4,4,4)
64.96	1.4357	5.3	(1,-1,3)
64.96	1.4357	10.6	(3,1,-1)
71.45	1.3203	1.5	(2,0,4)
71.45	1.3203	2.9	(4,2,0)

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Energy Properties

Formation Energy/atom

0.03678

eV/atom

Energy/atom

-3.32884

eV/atom

Energy above Hull

0.0459

eV/atom

Uncorrected Energy

-47.5709

eV/atom

Volume/atom

29.51

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

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pb · 0.833

Element Family

N/A

Solute Fraction

0.167

Interstitial Fraction

0.000

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.847

Family

Binary Alloy

Matrix Element

Pb · 0.833

Related Tasks

Related computation task IDs (2)

aaacfnie aaaelzjq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976969

Reference Citation

The crystal structure and related material properties of MgPb5 were obtained from the Materials Project database (MP-ID: mp-976969, 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_MgPb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75371782
_cell_length_b   6.75371782
_cell_length_c   6.75371819
_cell_angle_alpha   52.04077123
_cell_angle_beta   52.04077123
_cell_angle_gamma   52.04076983
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgPb5
_chemical_formula_sum   'Mg1 Pb5'
_cell_volume   177.07124046
_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  0.50000000  0.50000000  0.50000000  1.0
  Pb  Pb1  1  0.33624109  0.00000000  0.66375891  1.0
  Pb  Pb2  1  1.00000000  0.66375891  0.33624109  1.0
  Pb  Pb3  1  0.66375891  0.33624109  0.00000000  1.0
  Pb  Pb4  1  0.16528994  0.16528994  0.16528994  1.0
  Pb  Pb5  1  0.83471006  0.83471006  0.83471006  1.0

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