Mg2Zn
传统材料 TRAMP-ID: mp-1094438 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg2Zn
MP-ID
mp-1094438
Elements
2
Sites
6
Density
3.1350
g/cm³
Volume
120.78
ų
Cell a
3.0926
Å
Cell b
3.0926
Å
Cell c
14.5825
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
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 |
|---|---|---|---|
| 6.06 | 14.5825 | 75.8 | (0,0,0,1) |
| 12.14 | 7.2912 | 9.7 | (0,0,0,2) |
| 18.25 | 4.8608 | 19.6 | (0,0,0,3) |
| 24.42 | 3.6456 | 2.8 | (0,0,0,4) |
| 33.46 | 2.6783 | 34.1 | (1,0,-1,0) |
| 34.03 | 2.6342 | 7.5 | (1,0,-1,1) |
| 35.71 | 2.5140 | 2.3 | (1,0,-1,2) |
| 36.99 | 2.4304 | 21.2 | (0,0,0,6) |
| 38.37 | 2.3458 | 100.0 | (1,0,-1,3) |
| 41.85 | 2.1584 | 11.2 | (1,0,-1,4) |
| 43.44 | 2.0832 | 3.7 | (0,0,0,7) |
| 50.72 | 1.7998 | 18.8 | (1,0,-1,6) |
| 55.92 | 1.6444 | 3.7 | (1,0,-1,7) |
| 56.82 | 1.6203 | 1.1 | (0,0,0,9) |
| 59.81 | 1.5463 | 11.2 | (2,-1,-1,0) |
| 59.81 | 1.5463 | 5.6 | (1,1,-2,0) |
| 60.18 | 1.5377 | 1.2 | (2,-1,-1,1) |
| 63.09 | 1.4735 | 2.7 | (2,-1,-1,3) |
| 63.09 | 1.4735 | 1.3 | (1,1,-2,3) |
| 67.57 | 1.3863 | 13.4 | (1,0,-1,9) |
| 70.29 | 1.3391 | 1.2 | (2,-2,0,0) |
| 70.29 | 1.3391 | 2.4 | (2,0,-2,0) |
| 72.44 | 1.3046 | 16.0 | (2,-1,-1,6) |
| 73.33 | 1.2910 | 4.5 | (2,-2,0,3) |
Energy Properties
Formation Energy/atom
0.01933
eV/atom
Energy/atom
-1.48756
eV/atom
Energy above Hull
0.0902
eV/atom
Uncorrected Energy
-1.4876
eV/atom
Volume/atom
20.13
ų
c/a Ratio
4.7153
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0007
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.852
Family
Mg-based Alloy
Matrix Element
Mg · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094438
Reference Citation
The crystal structure and related material properties of Mg2Zn were obtained from the Materials Project database (MP-ID: mp-1094438, 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_Mg2Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09261238
_cell_length_b 3.09261238
_cell_length_c 14.58246800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000822
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Zn
_chemical_formula_sum 'Mg4 Zn2'
_cell_volume 120.78489029
_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
Mg Mg0 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg1 1 0.66666700 0.33333300 0.31679200 1.0
Mg Mg2 1 0.66666700 0.33333300 0.00000000 1.0
Mg Mg3 1 0.66666700 0.33333300 0.68320800 1.0
Zn Zn4 1 0.00000000 0.00000000 0.15861600 1.0
Zn Zn5 1 0.00000000 0.00000000 0.84138400 1.0
