MgZn2
Traditional Materials TRAMP-ID: mp-1094436 · Space group: P6_3/mmc (#194)
Basic Information
Formula
MgZn2
MP-ID
mp-1094436
Elements
2
Sites
6
Density
4.9299
g/cm³
Volume
104.50
ų
Cell a
2.9868
Å
Cell b
2.9868
Å
Cell c
13.5265
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 |
|---|---|---|---|
| 13.09 | 6.7632 | 54.3 | (0,0,0,2) |
| 26.36 | 3.3816 | 2.3 | (0,0,0,4) |
| 34.68 | 2.5866 | 25.6 | (1,0,-1,0) |
| 34.68 | 2.5866 | 12.8 | (1,-1,0,0) |
| 35.33 | 2.5406 | 12.8 | (1,0,-1,1) |
| 37.22 | 2.4160 | 6.8 | (1,0,-1,2) |
| 39.99 | 2.2544 | 32.6 | (0,0,0,6) |
| 40.19 | 2.2436 | 100.0 | (1,0,-1,3) |
| 40.19 | 2.2436 | 50.0 | (1,-1,0,3) |
| 48.71 | 1.8696 | 14.2 | (1,0,-1,5) |
| 53.95 | 1.6995 | 13.1 | (1,0,-1,6) |
| 53.95 | 1.6995 | 6.5 | (1,-1,0,6) |
| 54.25 | 1.6908 | 3.1 | (0,0,0,8) |
| 62.16 | 1.4934 | 8.7 | (1,1,-2,0) |
| 62.16 | 1.4934 | 17.4 | (2,-1,-1,0) |
| 63.83 | 1.4583 | 1.7 | (1,1,-2,2) |
| 63.83 | 1.4583 | 3.4 | (2,-1,-1,2) |
| 66.01 | 1.4153 | 1.6 | (1,0,-1,8) |
| 72.78 | 1.2995 | 14.2 | (1,0,-1,9) |
| 72.78 | 1.2995 | 7.1 | (1,-1,0,9) |
| 73.18 | 1.2933 | 2.6 | (2,0,-2,0) |
| 73.18 | 1.2933 | 1.3 | (2,-2,0,0) |
| 76.52 | 1.2450 | 8.7 | (1,1,-2,6) |
| 76.52 | 1.2450 | 17.3 | (2,-1,-1,6) |
Energy Properties
Formation Energy/atom
0.02359
eV/atom
Energy/atom
-1.35973
eV/atom
Energy above Hull
0.1542
eV/atom
Uncorrected Energy
-1.3597
eV/atom
Volume/atom
17.42
ų
c/a Ratio
4.5288
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
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
Zn · 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
0.810
Family
Zn-based Alloy
Matrix Element
Zn · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094436
Reference Citation
The crystal structure and related material properties of MgZn2 were obtained from the Materials Project database (MP-ID: mp-1094436, 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_MgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98676357
_cell_length_b 2.98676357
_cell_length_c 13.52645800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999043
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZn2
_chemical_formula_sum 'Mg2 Zn4'
_cell_volume 104.50003896
_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 0.33333300 0.66666700 0.75000000 1.0
Mg Mg1 1 0.66666700 0.33333300 0.25000000 1.0
Zn Zn2 1 0.66666700 0.33333300 0.92299100 1.0
Zn Zn3 1 0.66666700 0.33333300 0.57700900 1.0
Zn Zn4 1 0.33333300 0.66666700 0.42299100 1.0
Zn Zn5 1 0.33333300 0.66666700 0.07700900 1.0
