Basic Information
Formula
BaMgPb
MP-ID
mp-1018653
Elements
3
Sites
6
Density
5.5441
g/cm³
Volume
220.94
ų
Cell a
5.0884
Å
Cell b
5.0884
Å
Cell c
8.5332
Å
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
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
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) |
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
ų
c/a Ratio
1.6770
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0043
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
KVRH
17.731
GPa
GVRH
-25.956
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-0.683
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-2.981
Lame λ
35.035
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000
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
0
Phase Tendency
IM
Related Tasks
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
