MgZr
Traditional Materials TRAMP-ID: mp-1094882 · Space group: P-6m2 (#187)
Basic Information
Formula
MgZr
MP-ID
mp-1094882
Elements
2
Sites
2
Density
4.2825
g/cm³
Volume
44.80
ų
Cell a
3.0580
Å
Cell b
3.0580
Å
Cell c
5.5316
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 17)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.02 | 5.5316 | 55.4 | (0,0,0,1) |
| 32.37 | 2.7658 | 30.6 | (0,0,0,2) |
| 33.85 | 2.6483 | 39.8 | (1,0,-1,0) |
| 37.66 | 2.3886 | 100.0 | (1,0,-1,1) |
| 47.54 | 1.9128 | 29.9 | (1,0,-1,2) |
| 49.43 | 1.8439 | 2.9 | (0,0,0,3) |
| 60.56 | 1.5290 | 14.4 | (2,-1,-1,0) |
| 61.26 | 1.5132 | 23.0 | (1,0,-1,3) |
| 63.08 | 1.4737 | 8.2 | (2,-1,-1,1) |
| 67.76 | 1.3829 | 3.4 | (0,0,0,4) |
| 70.36 | 1.3381 | 18.0 | (2,-1,-1,2) |
| 71.21 | 1.3241 | 4.3 | (2,0,-2,0) |
| 73.55 | 1.2878 | 4.4 | (2,-2,0,1) |
| 73.55 | 1.2878 | 8.7 | (2,0,-2,1) |
| 77.94 | 1.2258 | 6.7 | (1,0,-1,4) |
| 80.40 | 1.1943 | 6.1 | (2,0,-2,2) |
| 81.84 | 1.1770 | 3.9 | (2,-1,-1,3) |
Energy Properties
Formation Energy/atom
0.07828
eV/atom
Energy/atom
-5.01081
eV/atom
Energy above Hull
0.0783
eV/atom
Uncorrected Energy
-5.0108
eV/atom
Volume/atom
22.40
ų
c/a Ratio
1.8089
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0049
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000110
μB/ų
Elastic Properties
Elastic data not available
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
0.782
Family
Mg-based Alloy
Matrix Element
Mg · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094882
Reference Citation
The crystal structure and related material properties of MgZr were obtained from the Materials Project database (MP-ID: mp-1094882, 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_MgZr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05796802
_cell_length_b 3.05796802
_cell_length_c 5.53154800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000053
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZr
_chemical_formula_sum 'Mg1 Zr1'
_cell_volume 44.79640831
_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
Zr Zr1 1 0.66666700 0.33333300 0.50000000 1.0
