BaMgPb

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1018653 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

BaMgPb

MP-ID

mp-1018653

Elements

Sites

Density

5.5441

g/cm³

Volume

220.94

Å³

Cell a

5.0884

Cell b

5.0884

Cell c

8.5332

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

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
10.37	8.5332	9.4	(0,0,1)
20.32	4.3704	100.0	(1,0,1)
24.74	3.5981	10.4	(1,1,0)
26.89	3.3154	84.7	(1,1,1)
27.28	3.2694	19.3	(1,0,2)
31.45	2.8444	33.4	(0,0,3)
32.55	2.7506	96.4	(1,1,2)
35.28	2.5442	58.2	(2,0,0)
36.18	2.4828	10.3	(1,0,3)
36.87	2.4381	1.6	(2,0,1)
40.42	2.2314	3.1	(1,1,3)
41.05	2.1988	35.0	(2,1,1)
42.37	2.1333	2.8	(0,0,4)
45.16	2.0079	10.5	(2,1,2)
46.14	1.9674	15.0	(1,0,4)
47.98	1.8963	41.5	(2,0,3)
49.68	1.8350	4.4	(1,1,4)
50.75	1.7990	20.8	(2,2,0)
51.42	1.7769	7.6	(2,1,3)
55.21	1.6636	7.5	(3,0,1)
56.28	1.6347	4.9	(2,0,4)
57.25	1.6091	2.3	(3,1,0)
58.36	1.5812	19.4	(3,1,1)
58.56	1.5762	2.5	(3,0,2)

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Energy Properties

Formation Energy/atom

0.00257

eV/atom

Energy/atom

-2.41813

eV/atom

Energy above Hull

0.3947

eV/atom

Uncorrected Energy

-2.4181

eV/atom

Volume/atom

36.82

Å³

c/a Ratio

1.6770

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0043

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

17.731

GPa

G_VRH

-25.956

GPa

Young's Modulus E

GPa

Poisson Ratio ν

1.930

Pugh Ratio K/G

-0.683

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-2.981

Lame λ

35.035

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.0426

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.662%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6046

smaller = more stable mixing

VEC

2.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.369

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.230

Family

Ba-rich Multi-Component

Matrix Element

Ba · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-2.9810

Homogeneous Poisson ν

1.9300

Homogeneity

1.9300

Related Tasks

Related computation task IDs (3)

aaacfzuq aaadsoux aaaecxyq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018653

Reference Citation

The crystal structure and related material properties of BaMgPb were obtained from the Materials Project database (MP-ID: mp-1018653, 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_BaMgPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08841500
_cell_length_b   5.08841500
_cell_length_c   8.53322300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMgPb
_chemical_formula_sum   'Ba2 Mg2 Pb2'
_cell_volume   220.94193013
_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
  Ba  Ba0  1  0.50000000  0.50000000  0.00000000  1.0
  Ba  Ba1  1  0.00000000  0.00000000  0.00000000  1.0
  Mg  Mg2  1  0.50000000  0.00000000  0.64892300  1.0
  Mg  Mg3  1  0.00000000  0.50000000  0.35107700  1.0
  Pb  Pb4  1  0.50000000  0.00000000  0.30549900  1.0
  Pb  Pb5  1  0.00000000  0.50000000  0.69450100  1.0

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