Mg2Zn
传统材料 TRAMP-ID: mp-1094448 · Space group: P-62m (#189)
Basic Information
Formula
Mg2Zn
MP-ID
mp-1094448
Elements
2
Sites
6
Density
3.1853
g/cm³
Volume
118.88
ų
Cell a
5.2479
Å
Cell b
5.2479
Å
Cell c
4.9843
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 |
|---|---|---|---|
| 17.80 | 4.9843 | 20.3 | (0,0,0,1) |
| 19.53 | 4.5449 | 13.8 | (1,0,-1,0) |
| 26.54 | 3.3583 | 10.8 | (1,0,-1,1) |
| 34.17 | 2.6240 | 32.2 | (2,-1,-1,0) |
| 36.04 | 2.4921 | 26.2 | (0,0,0,2) |
| 38.78 | 2.3219 | 100.0 | (2,-1,-1,1) |
| 39.66 | 2.2724 | 1.6 | (2,0,-2,0) |
| 41.32 | 2.1852 | 4.1 | (1,0,-1,2) |
| 43.78 | 2.0677 | 3.9 | (2,0,-2,1) |
| 50.51 | 1.8070 | 20.5 | (2,-1,-1,2) |
| 53.33 | 1.7178 | 1.1 | (3,-1,-2,0) |
| 54.66 | 1.6792 | 1.2 | (2,0,-2,2) |
| 55.29 | 1.6614 | 1.0 | (0,0,0,3) |
| 56.68 | 1.6241 | 2.0 | (3,-1,-2,1) |
| 59.21 | 1.5604 | 1.1 | (1,0,-1,3) |
| 61.18 | 1.5150 | 10.4 | (3,0,-3,0) |
| 61.18 | 1.5150 | 5.2 | (3,-3,0,0) |
| 64.26 | 1.4495 | 2.5 | (3,0,-3,1) |
| 64.26 | 1.4495 | 1.3 | (3,-3,0,1) |
| 66.06 | 1.4144 | 1.7 | (3,-1,-2,2) |
| 66.62 | 1.4037 | 6.2 | (1,1,-2,3) |
| 66.62 | 1.4037 | 12.4 | (2,-1,-1,3) |
| 71.97 | 1.3120 | 1.1 | (2,2,-4,0) |
| 71.97 | 1.3120 | 2.2 | (4,-2,-2,0) |
Energy Properties
Formation Energy/atom
0.01505
eV/atom
Energy/atom
-1.49184
eV/atom
Energy above Hull
0.0859
eV/atom
Uncorrected Energy
-1.4918
eV/atom
Volume/atom
19.81
ų
c/a Ratio
0.9498
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0015
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.855
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-1094448
Reference Citation
The crystal structure and related material properties of Mg2Zn were obtained from the Materials Project database (MP-ID: mp-1094448, 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 5.24793969
_cell_length_b 5.24793969
_cell_length_c 4.98427500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999610
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Zn
_chemical_formula_sum 'Mg4 Zn2'
_cell_volume 118.88041584
_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 0.65779500 0.00000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.65779500 0.00000000 1.0
Mg Mg2 1 0.34220500 0.34220500 0.00000000 1.0
Mg Mg3 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn4 1 0.33333300 0.66666700 0.50000000 1.0
Zn Zn5 1 0.66666700 0.33333300 0.50000000 1.0
