Mg5Zn
传统材料 TRAMP-ID: mp-1094473 · Space group: P-62m (#189)
Basic Information
Formula
Mg5Zn
MP-ID
mp-1094473
Elements
2
Sites
6
Density
2.5179
g/cm³
Volume
123.28
ų
Cell a
5.3502
Å
Cell b
5.3502
Å
Cell c
4.9730
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 17.84 | 4.9730 | 11.3 | (0,0,0,1) |
| 19.16 | 4.6334 | 34.7 | (1,0,-1,0) |
| 26.29 | 3.3900 | 22.9 | (1,0,-1,1) |
| 33.50 | 2.6751 | 13.7 | (1,1,-2,0) |
| 33.50 | 2.6751 | 27.5 | (2,-1,-1,0) |
| 36.12 | 2.4865 | 38.6 | (0,0,0,2) |
| 38.20 | 2.3559 | 50.0 | (1,1,-2,1) |
| 38.20 | 2.3559 | 100.0 | (2,-1,-1,1) |
| 38.87 | 2.3167 | 2.3 | (2,0,-2,0) |
| 38.87 | 2.3167 | 1.2 | (2,-2,0,0) |
| 41.20 | 2.1910 | 9.9 | (1,0,-1,2) |
| 43.07 | 2.1000 | 6.6 | (2,0,-2,1) |
| 43.07 | 2.1000 | 3.3 | (2,-2,0,1) |
| 50.08 | 1.8213 | 25.4 | (2,-1,-1,2) |
| 52.23 | 1.7513 | 1.3 | (2,1,-3,0) |
| 52.23 | 1.7513 | 1.3 | (3,-1,-2,0) |
| 52.23 | 1.7513 | 1.3 | (3,-2,-1,0) |
| 54.11 | 1.6950 | 1.7 | (2,0,-2,2) |
| 55.64 | 1.6518 | 5.2 | (3,-1,-2,1) |
| 55.64 | 1.6518 | 2.6 | (3,-2,-1,1) |
| 59.20 | 1.5608 | 2.3 | (1,0,-1,3) |
| 59.89 | 1.5445 | 16.3 | (3,0,-3,0) |
| 59.89 | 1.5445 | 8.2 | (3,-3,0,0) |
| 63.02 | 1.4750 | 1.6 | (3,0,-3,1) |
Energy Properties
Formation Energy/atom
0.02522
eV/atom
Energy/atom
-1.54347
eV/atom
Energy above Hull
0.0606
eV/atom
Uncorrected Energy
-4.9519
eV/atom
Volume/atom
20.55
ų
c/a Ratio
0.9295
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.882
Family
Mg-based Alloy
Matrix Element
Mg · 0.833
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094473
Reference Citation
The crystal structure and related material properties of Mg5Zn were obtained from the Materials Project database (MP-ID: mp-1094473, 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_Mg5Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35023029
_cell_length_b 5.35023029
_cell_length_c 4.97302369
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998554
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Zn
_chemical_formula_sum 'Mg5 Zn1'
_cell_volume 123.28100742
_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 0.68074061 0.50000000 1.0
Mg Mg1 1 0.68074061 -0.00000000 0.50000000 1.0
Mg Mg2 1 0.31925939 0.31925939 0.50000000 1.0
Mg Mg3 1 0.66666700 0.33333300 0.00000000 1.0
Mg Mg4 1 0.33333300 0.66666700 0.00000000 1.0
Zn Zn5 1 0.00000000 -0.00000000 -0.00000000 1.0
