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MgZn5

Traditional Materials TRA

MP-ID: mp-1094462 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula
MgZn5
MP-ID
mp-1094462
Elements
2
Sites
6
Density
6.4537
g/cm³
Volume
90.40
ų
Cell a
4.8511
Å
Cell b
4.8511
Å
Cell c
4.4358
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)
2θd (Å)Ihkl
20.02 4.4358 3.4 (0,0,0,1)
21.15 4.2012 13.2 (1,0,-1,0)
21.15 4.2012 6.6 (1,-1,0,0)
29.28 3.0502 1.5 (1,0,-1,1)
37.06 2.4255 12.6 (1,1,-2,0)
37.06 2.4255 25.2 (2,-1,-1,0)
40.68 2.2179 39.2 (0,0,0,2)
42.48 2.1282 50.0 (1,1,-2,1)
42.48 2.1282 100.0 (2,-1,-1,1)
46.29 1.9614 5.0 (1,0,-1,2)
47.92 1.8985 6.1 (2,0,-2,1)
47.92 1.8985 3.0 (2,-2,0,1)
56.20 1.6368 21.5 (2,-1,-1,2)
62.08 1.4950 1.6 (2,1,-3,1)
62.08 1.4950 1.6 (3,-1,-2,1)
62.08 1.4950 1.6 (3,-2,-1,1)
66.80 1.4004 14.7 (3,0,-3,0)
66.80 1.4004 7.4 (3,-3,0,0)
75.27 1.2625 24.9 (2,-1,-1,3)
78.94 1.2128 1.1 (2,2,-4,0)
78.94 1.2128 2.2 (4,-2,-2,0)
79.23 1.2091 1.9 (2,0,-2,3)
81.24 1.1841 16.4 (3,0,-3,2)
81.24 1.1841 8.2 (3,-3,0,2)
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Energy Properties

Formation Energy/atom
-0.01885
eV/atom
Energy/atom
-1.34038
eV/atom
Energy above Hull
0.0485
eV/atom
Uncorrected Energy
-8.1386
eV/atom
Volume/atom
15.07
ų
c/a Ratio
0.9144

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.890
Family
Zn-based Alloy
Matrix Element
Zn · 0.833

Related Tasks

Related computation task IDs (1)
aaaemacs

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1094462
Reference Citation

The crystal structure and related material properties of MgZn5 were obtained from the Materials Project database (MP-ID: mp-1094462, 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
Raw CIF Data 
# generated using pymatgen
data_MgZn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85107112
_cell_length_b   4.85107112
_cell_length_c   4.43580243
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998332
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn5
_chemical_formula_sum   'Mg1 Zn5'
_cell_volume   90.40202986
_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  0.00000000  0.00000000  -0.00000000  1.0
  Zn  Zn1  1  -0.00000000  0.36335603  0.50000000  1.0
  Zn  Zn2  1  0.63664397  0.63664397  0.50000000  1.0
  Zn  Zn3  1  0.36335603  -0.00000000  0.50000000  1.0
  Zn  Zn4  1  0.66666700  0.33333300  0.00000000  1.0
  Zn  Zn5  1  0.33333300  0.66666700  0.00000000  1.0
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