MgPb5
Traditional Materials TRAMP-ID: mp-976891 · Space group: Amm2 (#38)
Basic Information
Formula
MgPb5
MP-ID
mp-976891
Elements
2
Sites
6
Density
9.9131
g/cm³
Volume
177.61
ų
Cell a
8.9645
Å
Cell b
8.9645
Å
Cell c
5.7610
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
157.44
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 10.06 | 8.7913 | 6.4 | (1,-1,0) |
| 15.38 | 5.7610 | 5.8 | (0,0,1) |
| 18.41 | 4.8186 | 4.1 | (1,-1,1) |
| 20.20 | 4.3957 | 6.6 | (2,-2,0) |
| 25.49 | 3.4946 | 9.6 | (2,-2,1) |
| 25.91 | 3.4391 | 4.7 | (1,0,0) |
| 29.69 | 3.0093 | 21.2 | (2,-1,0) |
| 30.27 | 2.9530 | 6.3 | (1,0,1) |
| 30.50 | 2.9305 | 13.4 | (3,-3,0) |
| 31.05 | 2.8805 | 39.6 | (0,0,2) |
| 33.60 | 2.6673 | 100.0 | (2,-1,1) |
| 34.33 | 2.6120 | 39.4 | (3,-3,1) |
| 37.32 | 2.4093 | 2.9 | (2,-2,2) |
| 40.87 | 2.2083 | 3.0 | (1,0,2) |
| 43.49 | 2.0809 | 15.4 | (2,-1,2) |
| 44.08 | 2.0543 | 10.0 | (3,-3,2) |
| 44.36 | 2.0420 | 3.4 | (4,-3,0) |
| 47.22 | 1.9247 | 4.4 | (4,-3,1) |
| 51.96 | 1.7597 | 1.5 | (2,-2,3) |
| 52.01 | 1.7583 | 1.2 | (5,-5,0) |
| 52.16 | 1.7534 | 9.5 | (1,1,0) |
| 53.71 | 1.7067 | 14.5 | (5,-4,0) |
| 54.57 | 1.6817 | 2.0 | (5,-5,1) |
| 54.75 | 1.6767 | 1.3 | (1,0,3) |
Energy Properties
Formation Energy/atom
0.05080
eV/atom
Energy/atom
-3.31481
eV/atom
Energy above Hull
0.0599
eV/atom
Uncorrected Energy
-47.5761
eV/atom
Volume/atom
29.60
ų
c/a Ratio
0.6426
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
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
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.837
Family
Binary Alloy
Matrix Element
Pb · 0.833
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-976891
Reference Citation
The crystal structure and related material properties of MgPb5 were obtained from the Materials Project database (MP-ID: mp-976891, 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_MgPb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96449785
_cell_length_b 8.96449785
_cell_length_c 5.76099408
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.44071942
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPb5
_chemical_formula_sum 'Mg1 Pb5'
_cell_volume 177.61197371
_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 0.77842973 0.22157027 0.00000000 1.0
Pb Pb1 1 -0.00064944 0.00064944 0.50000000 1.0
Pb Pb2 1 0.32952245 0.67047755 0.50000000 1.0
Pb Pb3 1 0.66582867 0.33417133 0.50000000 1.0
Pb Pb4 1 0.43513951 0.56486049 -0.00000000 1.0
Pb Pb5 1 0.12505308 0.87494692 -0.00000000 1.0
