Mg3Zn
传统材料 TRAMP-ID: mp-1094789 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg3Zn
MP-ID
mp-1094789
Elements
2
Sites
4
Density
2.8448
g/cm³
Volume
80.74
ų
Cell a
3.1014
Å
Cell b
3.1014
Å
Cell c
9.6936
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.01
°
Space Group
P-6m2
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 |
|---|---|---|---|
| 9.12 | 9.6936 | 100.0 | (0,0,0,1) |
| 18.30 | 4.8468 | 18.5 | (0,0,0,2) |
| 27.61 | 3.2312 | 2.4 | (0,0,0,3) |
| 33.36 | 2.6859 | 13.8 | (1,-1,0,0) |
| 33.36 | 2.6857 | 27.6 | (1,0,-1,0) |
| 34.66 | 2.5884 | 6.5 | (1,-1,0,1) |
| 34.66 | 2.5882 | 13.0 | (1,0,-1,1) |
| 37.10 | 2.4234 | 29.5 | (0,0,0,4) |
| 38.31 | 2.3493 | 44.4 | (1,-1,0,2) |
| 38.32 | 2.3492 | 88.8 | (1,0,-1,2) |
| 43.83 | 2.0655 | 5.8 | (1,-1,0,3) |
| 43.83 | 2.0654 | 11.7 | (1,0,-1,3) |
| 46.86 | 1.9387 | 4.1 | (0,0,0,5) |
| 50.74 | 1.7993 | 8.1 | (1,-1,0,4) |
| 50.74 | 1.7992 | 16.2 | (1,0,-1,4) |
| 57.00 | 1.6156 | 1.4 | (0,0,0,6) |
| 58.74 | 1.5720 | 1.2 | (1,-1,0,5) |
| 58.74 | 1.5719 | 2.3 | (1,0,-1,5) |
| 59.62 | 1.5507 | 15.1 | (2,-1,-1,0) |
| 59.63 | 1.5505 | 7.5 | (1,1,-2,0) |
| 60.46 | 1.5312 | 3.5 | (2,-1,-1,1) |
| 60.47 | 1.5311 | 1.8 | (1,1,-2,1) |
| 62.93 | 1.4769 | 2.6 | (2,-1,-1,2) |
| 62.94 | 1.4768 | 1.3 | (1,1,-2,2) |
Energy Properties
Formation Energy/atom
0.01815
eV/atom
Energy/atom
-1.51964
eV/atom
Energy above Hull
0.0713
eV/atom
Uncorrected Energy
-5.3340
eV/atom
Volume/atom
20.19
ų
c/a Ratio
3.1256
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 · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.884
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094789
Reference Citation
The crystal structure and related material properties of Mg3Zn were obtained from the Materials Project database (MP-ID: mp-1094789, 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_Mg3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10134623
_cell_length_b 3.10134623
_cell_length_c 9.69360411
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00578636
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Zn
_chemical_formula_sum 'Mg3 Zn1'
_cell_volume 80.74043619
_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 0.00000246 -0.00000246 0.00000000 1.0
Mg Mg1 1 0.66666555 0.33333445 0.73091340 1.0
Mg Mg2 1 0.66666555 0.33333445 0.26908660 1.0
Zn Zn3 1 0.00000045 -0.00000045 0.50000000 1.0
