MgZn3
传统材料 TRAMP-ID: mp-1094920 · Space group: P-6m2 (#187)
Basic Information
Formula
MgZn3
MP-ID
mp-1094920
Elements
2
Sites
4
Density
5.4343
g/cm³
Volume
67.39
ų
Cell a
2.9772
Å
Cell b
2.9772
Å
Cell c
8.7786
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 |
|---|---|---|---|
| 10.08 | 8.7786 | 45.5 | (0,0,0,1) |
| 20.23 | 4.3893 | 6.8 | (0,0,0,2) |
| 34.79 | 2.5783 | 42.7 | (1,0,-1,0) |
| 36.31 | 2.4738 | 8.4 | (1,0,-1,1) |
| 40.58 | 2.2232 | 100.0 | (1,0,-1,2) |
| 40.58 | 2.2232 | 50.0 | (1,-1,0,2) |
| 41.13 | 2.1947 | 30.8 | (0,0,0,4) |
| 46.97 | 1.9345 | 6.0 | (1,0,-1,3) |
| 46.97 | 1.9345 | 3.0 | (1,-1,0,3) |
| 52.09 | 1.7557 | 2.2 | (0,0,0,5) |
| 54.94 | 1.6712 | 13.8 | (1,0,-1,4) |
| 54.94 | 1.6712 | 6.9 | (1,-1,0,4) |
| 62.38 | 1.4886 | 8.7 | (1,1,-2,0) |
| 62.38 | 1.4886 | 17.5 | (2,-1,-1,0) |
| 63.37 | 1.4677 | 1.7 | (2,-1,-1,1) |
| 64.18 | 1.4512 | 1.7 | (1,0,-1,5) |
| 73.45 | 1.2892 | 2.9 | (2,0,-2,0) |
| 73.45 | 1.2892 | 1.4 | (2,-2,0,0) |
| 74.58 | 1.2725 | 20.8 | (1,0,-1,6) |
| 77.11 | 1.2369 | 13.5 | (2,0,-2,2) |
| 77.11 | 1.2369 | 6.8 | (2,-2,0,2) |
| 77.48 | 1.2320 | 8.6 | (1,1,-2,4) |
| 77.48 | 1.2320 | 17.1 | (2,-1,-1,4) |
| 81.61 | 1.1798 | 1.1 | (2,0,-2,3) |
Energy Properties
Formation Energy/atom
0.01915
eV/atom
Energy/atom
-1.33327
eV/atom
Energy above Hull
0.1181
eV/atom
Uncorrected Energy
-1.3333
eV/atom
Volume/atom
16.85
ų
c/a Ratio
2.9486
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
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
Zn · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.853
Family
Zn-based Alloy
Matrix Element
Zn · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094920
Reference Citation
The crystal structure and related material properties of MgZn3 were obtained from the Materials Project database (MP-ID: mp-1094920, 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_MgZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97720957
_cell_length_b 2.97720957
_cell_length_c 8.77860300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999052
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZn3
_chemical_formula_sum 'Mg1 Zn3'
_cell_volume 67.38680969
_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 0.66666700 0.33333300 0.50000000 1.0
Zn Zn1 1 0.66666700 0.33333300 0.00000000 1.0
Zn Zn2 1 0.00000000 0.00000000 0.75983300 1.0
Zn Zn3 1 0.00000000 0.00000000 0.24016700 1.0
