MgZn5
Traditional Materials TRAMP-ID: mp-1094428 · Space group: P-6m2 (#187)
Basic Information
Formula
MgZn5
MP-ID
mp-1094428
Elements
2
Sites
6
Density
5.9904
g/cm³
Volume
97.39
ų
Cell a
2.7973
Å
Cell b
2.7973
Å
Cell c
14.3727
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 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 6.15 | 14.3727 | 36.1 | (0,0,0,1) |
| 12.32 | 7.1863 | 8.3 | (0,0,0,2) |
| 18.52 | 4.7909 | 2.3 | (0,0,0,3) |
| 37.11 | 2.4225 | 16.4 | (1,0,-1,0) |
| 37.11 | 2.4225 | 8.2 | (1,-1,0,0) |
| 37.55 | 2.3955 | 29.2 | (0,0,0,6) |
| 37.66 | 2.3888 | 1.7 | (1,0,-1,1) |
| 39.25 | 2.2956 | 1.5 | (1,0,-1,2) |
| 41.78 | 2.1619 | 100.0 | (1,0,-1,3) |
| 44.11 | 2.0532 | 1.6 | (0,0,0,7) |
| 45.14 | 2.0086 | 3.9 | (1,0,-1,4) |
| 49.19 | 1.8524 | 1.7 | (1,0,-1,5) |
| 53.82 | 1.7033 | 15.3 | (1,0,-1,6) |
| 66.90 | 1.3986 | 5.1 | (1,1,-2,0) |
| 66.90 | 1.3986 | 10.2 | (2,-1,-1,0) |
| 70.65 | 1.3333 | 17.6 | (1,0,-1,9) |
| 77.17 | 1.2361 | 2.0 | (1,0,-1,10) |
| 79.06 | 1.2113 | 1.6 | (2,0,-2,0) |
| 79.33 | 1.2078 | 5.8 | (1,1,-2,6) |
| 79.33 | 1.2078 | 11.7 | (2,-1,-1,6) |
| 80.13 | 1.1977 | 2.5 | (0,0,0,12) |
| 82.07 | 1.1743 | 8.3 | (2,0,-2,3) |
| 82.07 | 1.1743 | 4.1 | (2,-2,0,3) |
Energy Properties
Formation Energy/atom
0.03952
eV/atom
Energy/atom
-1.28201
eV/atom
Energy above Hull
0.1068
eV/atom
Uncorrected Energy
-1.2820
eV/atom
Volume/atom
16.23
ų
c/a Ratio
5.1381
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0010
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 · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.851
Family
Zn-based Alloy
Matrix Element
Zn · 0.833
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094428
Reference Citation
The crystal structure and related material properties of MgZn5 were obtained from the Materials Project database (MP-ID: mp-1094428, 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_MgZn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.79726564
_cell_length_b 2.79726564
_cell_length_c 14.37267700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999146
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZn5
_chemical_formula_sum 'Mg1 Zn5'
_cell_volume 97.39479681
_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 0.00000000 1.0
Zn Zn1 1 0.00000000 0.00000000 0.82495200 1.0
Zn Zn2 1 0.66666700 0.33333300 0.66362100 1.0
Zn Zn3 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn4 1 0.66666700 0.33333300 0.33637900 1.0
Zn Zn5 1 0.00000000 0.00000000 0.17504800 1.0
