Mg6ZrNi
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1022471 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6ZrNi
MP-ID
mp-1022471
Elements
3
Sites
16
Density
3.0085
g/cm³
Volume
326.48
ų
Cell a
4.8396
Å
Cell b
6.0866
Å
Cell c
11.0833
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 15.99 | 5.5417 | 33.5 | (0,0,2) |
| 16.62 | 5.3350 | 82.9 | (0,1,1) |
| 18.33 | 4.8396 | 2.4 | (1,0,0) |
| 24.42 | 3.6452 | 13.5 | (1,0,2) |
| 24.84 | 3.5845 | 9.1 | (1,1,1) |
| 28.26 | 3.1582 | 10.1 | (0,1,3) |
| 29.35 | 3.0433 | 11.0 | (0,2,0) |
| 32.31 | 2.7708 | 2.0 | (0,0,4) |
| 33.60 | 2.6675 | 55.6 | (0,2,2) |
| 33.89 | 2.6449 | 21.8 | (1,1,3) |
| 37.16 | 2.4198 | 49.1 | (2,0,0) |
| 37.40 | 2.4046 | 88.9 | (1,0,4) |
| 38.54 | 2.3361 | 100.0 | (1,2,2) |
| 40.69 | 2.2176 | 6.2 | (2,0,2) |
| 40.95 | 2.2037 | 16.6 | (2,1,1) |
| 45.45 | 1.9957 | 5.4 | (0,3,1) |
| 47.33 | 1.9208 | 4.7 | (2,1,3) |
| 47.53 | 1.9132 | 15.1 | (1,1,5) |
| 48.04 | 1.8940 | 5.4 | (2,2,0) |
| 48.23 | 1.8867 | 11.1 | (1,2,4) |
| 49.40 | 1.8450 | 2.1 | (1,3,1) |
| 50.05 | 1.8226 | 1.1 | (2,0,4) |
| 50.95 | 1.7923 | 32.7 | (2,2,2) |
| 51.38 | 1.7783 | 2.5 | (0,3,3) |
Energy Properties
Formation Energy/atom
0.06801
eV/atom
Energy/atom
-2.94582
eV/atom
Energy above Hull
0.1819
eV/atom
Uncorrected Energy
-2.9458
eV/atom
Volume/atom
20.40
ų
c/a Ratio
2.2901
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0042
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
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7356
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1160
J/mol·K
Ω Parameter
0.5605
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.657%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1976
smaller = more stable mixing
VEC
3.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.813
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.707
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022471
Reference Citation
The crystal structure and related material properties of Mg6ZrNi were obtained from the Materials Project database (MP-ID: mp-1022471, 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_Mg6ZrNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83960900
_cell_length_b 6.08654900
_cell_length_c 11.08331100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6ZrNi
_chemical_formula_sum 'Mg12 Zr2 Ni2'
_cell_volume 326.47574243
_cell_formula_units_Z 2
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 0.25543200 0.07440300 1.0
Mg Mg1 1 0.00000000 0.74456800 0.07440300 1.0
Mg Mg2 1 0.00000000 0.00000000 0.33311000 1.0
Mg Mg3 1 0.50000000 0.74482600 0.42059100 1.0
Mg Mg4 1 0.50000000 0.25517400 0.42059100 1.0
Mg Mg5 1 0.50000000 0.00000000 0.17417900 1.0
Mg Mg6 1 0.00000000 0.75543200 0.57440300 1.0
Mg Mg7 1 0.00000000 0.24456800 0.57440300 1.0
Mg Mg8 1 0.00000000 0.50000000 0.83311000 1.0
Mg Mg9 1 0.50000000 0.24482600 0.92059100 1.0
Mg Mg10 1 0.50000000 0.75517400 0.92059100 1.0
Mg Mg11 1 0.50000000 0.50000000 0.67417900 1.0
Zr Zr12 1 0.00000000 0.50000000 0.30987000 1.0
Zr Zr13 1 0.00000000 0.00000000 0.80987000 1.0
Ni Ni14 1 0.50000000 0.50000000 0.19285200 1.0
Ni Ni15 1 0.50000000 0.00000000 0.69285200 1.0
