Mg2Zn
传统材料 TRAMP-ID: mp-1094431 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Mg2Zn
MP-ID
mp-1094431
Elements
2
Sites
6
Density
3.1561
g/cm³
Volume
119.98
ų
Cell a
3.0882
Å
Cell b
3.0882
Å
Cell c
14.5266
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 |
|---|---|---|---|
| 12.19 | 7.2633 | 88.3 | (0,0,0,2) |
| 24.51 | 3.6316 | 9.7 | (0,0,0,4) |
| 33.51 | 2.6745 | 37.1 | (1,0,-1,0) |
| 34.09 | 2.6303 | 26.5 | (1,0,-1,1) |
| 35.78 | 2.5097 | 10.5 | (1,0,-1,2) |
| 37.13 | 2.4211 | 35.6 | (0,0,0,6) |
| 38.45 | 2.3411 | 50.0 | (1,-1,0,3) |
| 38.45 | 2.3411 | 100.0 | (1,0,-1,3) |
| 41.95 | 2.1535 | 3.6 | (1,0,-1,4) |
| 46.13 | 1.9677 | 6.7 | (1,-1,0,5) |
| 46.13 | 1.9677 | 13.4 | (1,0,-1,5) |
| 50.25 | 1.8158 | 4.4 | (0,0,0,8) |
| 50.87 | 1.7949 | 7.0 | (1,-1,0,6) |
| 50.87 | 1.7949 | 13.9 | (1,0,-1,6) |
| 56.10 | 1.6395 | 1.0 | (1,-1,0,7) |
| 56.10 | 1.6395 | 2.1 | (1,0,-1,7) |
| 59.90 | 1.5441 | 17.3 | (2,-1,-1,0) |
| 59.90 | 1.5441 | 8.6 | (1,1,-2,0) |
| 61.38 | 1.5104 | 5.4 | (2,-1,-1,2) |
| 61.38 | 1.5104 | 2.7 | (1,1,-2,2) |
| 61.75 | 1.5023 | 3.4 | (1,0,-1,8) |
| 65.71 | 1.4210 | 3.5 | (2,-1,-1,4) |
| 67.82 | 1.3819 | 7.9 | (1,-1,0,9) |
| 67.82 | 1.3819 | 15.8 | (1,0,-1,9) |
Energy Properties
Formation Energy/atom
0.02008
eV/atom
Energy/atom
-1.48681
eV/atom
Energy above Hull
0.0909
eV/atom
Uncorrected Energy
-1.4868
eV/atom
Volume/atom
20.00
ų
c/a Ratio
4.7039
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
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 · 0.667
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-1094431
Reference Citation
The crystal structure and related material properties of Mg2Zn were obtained from the Materials Project database (MP-ID: mp-1094431, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Mg2Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08820030
_cell_length_b 3.08820030
_cell_length_c 14.52655100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000646
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Zn
_chemical_formula_sum 'Mg4 Zn2'
_cell_volume 119.97866870
_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 0.66666700 0.33333300 0.90817700 1.0
Mg Mg1 1 0.66666700 0.33333300 0.59182300 1.0
Mg Mg2 1 0.33333300 0.66666700 0.40817700 1.0
Mg Mg3 1 0.33333300 0.66666700 0.09182300 1.0
Zn Zn4 1 0.33333300 0.66666700 0.75000000 1.0
Zn Zn5 1 0.66666700 0.33333300 0.25000000 1.0
