Mg7Zr
Traditional Materials TRAMP-ID: mp-1016284 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg7Zr
MP-ID
mp-1016284
Elements
2
Sites
8
Density
2.3924
g/cm³
Volume
181.40
ų
Cell a
6.4318
Å
Cell b
6.4318
Å
Cell c
5.0635
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.91 | 5.5701 | 33.9 | (1,0,-1,0) |
| 17.51 | 5.0635 | 8.7 | (0,0,0,1) |
| 23.75 | 3.7468 | 24.3 | (1,0,-1,1) |
| 27.74 | 3.2159 | 8.6 | (2,-1,-1,0) |
| 32.14 | 2.7851 | 18.8 | (2,0,-2,0) |
| 32.14 | 2.7851 | 9.4 | (2,-2,0,0) |
| 33.00 | 2.7147 | 10.7 | (2,-1,-1,1) |
| 35.46 | 2.5317 | 24.3 | (0,0,0,2) |
| 36.83 | 2.4403 | 100.0 | (2,0,-2,1) |
| 39.08 | 2.3048 | 7.0 | (1,0,-1,2) |
| 42.96 | 2.1053 | 1.6 | (2,1,-3,0) |
| 42.96 | 2.1053 | 3.1 | (3,-1,-2,0) |
| 45.60 | 1.9893 | 4.3 | (2,-1,-1,2) |
| 46.73 | 1.9440 | 8.7 | (3,-1,-2,1) |
| 48.60 | 1.8734 | 17.1 | (2,0,-2,2) |
| 49.06 | 1.8567 | 1.7 | (3,0,-3,0) |
| 52.49 | 1.7432 | 2.8 | (3,0,-3,1) |
| 56.88 | 1.6187 | 4.0 | (3,-1,-2,2) |
| 57.01 | 1.6153 | 2.1 | (1,0,-1,3) |
| 57.30 | 1.6080 | 17.2 | (4,-2,-2,0) |
| 59.87 | 1.5449 | 1.9 | (4,-1,-3,0) |
| 60.40 | 1.5325 | 1.8 | (4,-2,-2,1) |
| 61.98 | 1.4972 | 1.7 | (3,0,-3,2) |
| 62.11 | 1.4945 | 1.7 | (2,-1,-1,3) |
Energy Properties
Formation Energy/atom
0.08446
eV/atom
Energy/atom
-2.41066
eV/atom
Energy above Hull
0.0845
eV/atom
Uncorrected Energy
-2.4107
eV/atom
Volume/atom
22.68
ų
c/a Ratio
0.7873
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.2633
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001450
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.875
Element Family
N/A
Solute Fraction
0.125
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.851
Family
Mg-based Alloy
Matrix Element
Mg · 0.875
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016284
Reference Citation
The crystal structure and related material properties of Mg7Zr were obtained from the Materials Project database (MP-ID: mp-1016284, 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_Mg7Zr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43181596
_cell_length_b 6.43181596
_cell_length_c 5.06345500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999957
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg7Zr
_chemical_formula_sum 'Mg7 Zr1'
_cell_volume 181.40314242
_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 0.83218000 0.66436000 0.50000000 1.0
Mg Mg1 1 0.33564000 0.16782000 0.50000000 1.0
Mg Mg2 1 0.83218000 0.16782000 0.50000000 1.0
Mg Mg3 1 0.49745700 0.50254300 0.00000000 1.0
Mg Mg4 1 0.00508500 0.50254300 0.00000000 1.0
Mg Mg5 1 0.49745700 0.99491500 0.00000000 1.0
Mg Mg6 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr7 1 0.33333300 0.66666700 0.50000000 1.0
