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MgZn

Traditional Materials TRA

MP-ID: mp-583266 · Space group: P6_3/mmc (#194)

Basic Information

Formula
MgZn
MP-ID
mp-583266
Elements
2
Sites
12
Density
4.2414
g/cm³
Volume
210.74
ų
Cell a
5.2438
Å
Cell b
5.2438
Å
Cell c
8.8498
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
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
19.55 4.5412 6.5 (1,-1,0,0)
19.55 4.5412 3.2 (1,0,-1,0)
20.07 4.4249 90.2 (0,0,0,2)
22.00 4.0403 14.5 (0,1,-1,1)
22.00 4.0403 14.5 (1,-1,0,1)
22.00 4.0403 14.5 (1,0,-1,1)
28.16 3.1692 2.6 (1,-1,0,2)
28.16 3.1692 1.3 (1,0,-1,2)
36.32 2.4738 40.6 (1,-1,0,3)
36.32 2.4738 20.3 (1,0,-1,3)
39.70 2.2706 7.6 (0,2,-2,0)
39.70 2.2706 7.6 (2,-2,0,0)
39.70 2.2706 7.6 (2,0,-2,0)
39.97 2.2556 22.5 (1,-2,1,2)
39.97 2.2556 45.1 (2,-1,-1,2)
40.78 2.2124 34.3 (0,0,0,4)
41.04 2.1994 100.0 (2,-2,0,1)
41.04 2.1994 50.0 (2,0,-2,1)
44.87 2.0202 24.7 (2,-2,0,2)
44.87 2.0202 12.4 (2,0,-2,2)
45.61 1.9890 5.5 (1,-1,0,4)
45.61 1.9890 2.8 (1,0,-1,4)
50.74 1.7993 26.1 (2,-2,0,3)
50.74 1.7993 13.0 (2,0,-2,3)
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Energy Properties

Formation Energy/atom
-0.05732
eV/atom
Energy/atom
-1.50243
eV/atom
Energy above Hull
0.0489
eV/atom
Uncorrected Energy
-6.6166
eV/atom
Volume/atom
17.56
ų
c/a Ratio
1.6877

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

KVRH
54.259
GPa
GVRH
16.418
GPa
Young's Modulus E
44.741
GPa
Poisson Ratio ν
0.363
Pugh Ratio K/G
3.305
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
4.439
Lame λ
43.314
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.802
Family
Mg-based Alloy
Matrix Element
Mg · 0.500

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-583266
Reference Citation

The crystal structure and related material properties of MgZn were obtained from the Materials Project database (MP-ID: mp-583266, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_MgZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24375926
_cell_length_b   5.24376577
_cell_length_c   8.84977766
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00003154
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn
_chemical_formula_sum   'Mg6 Zn6'
_cell_volume   210.74092576
_cell_formula_units_Z   6
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  0.43397240  1.0
  Mg  Mg1  1  0.66666700  0.33333300  0.56602760  1.0
  Mg  Mg2  1  -0.00000000  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.66666700  0.33333300  0.93397240  1.0
  Mg  Mg4  1  0.33333300  0.66666700  0.06602760  1.0
  Mg  Mg5  1  -0.00000000  0.00000000  -0.00000000  1.0
  Zn  Zn6  1  0.82830538  0.17169462  0.25000000  1.0
  Zn  Zn7  1  0.17169462  0.82830538  0.75000000  1.0
  Zn  Zn8  1  0.65661076  0.82830538  0.75000000  1.0
  Zn  Zn9  1  0.17169462  0.34338924  0.75000000  1.0
  Zn  Zn10  1  0.34338924  0.17169462  0.25000000  1.0
  Zn  Zn11  1  0.82830538  0.65661076  0.25000000  1.0
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