Mg6ZrNi
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1022509 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6ZrNi
MP-ID
mp-1022509
Elements
3
Sites
16
Density
3.0078
g/cm³
Volume
326.55
ų
Cell a
4.8792
Å
Cell b
5.8849
Å
Cell c
11.3728
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 |
|---|---|---|---|
| 15.58 | 5.6864 | 47.4 | (0,0,2) |
| 16.96 | 5.2266 | 6.0 | (0,1,1) |
| 18.18 | 4.8792 | 30.0 | (1,0,0) |
| 24.03 | 3.7029 | 25.4 | (1,0,2) |
| 24.97 | 3.5666 | 6.2 | (1,1,1) |
| 28.00 | 3.1869 | 3.0 | (0,1,3) |
| 30.38 | 2.9425 | 8.5 | (0,2,0) |
| 31.46 | 2.8432 | 12.9 | (0,0,4) |
| 33.59 | 2.6682 | 9.8 | (1,1,3) |
| 34.31 | 2.6133 | 41.1 | (0,2,2) |
| 35.63 | 2.5197 | 11.0 | (1,2,0) |
| 36.58 | 2.4566 | 69.4 | (1,0,4) |
| 36.84 | 2.4396 | 43.0 | (2,0,0) |
| 39.10 | 2.3037 | 100.0 | (1,2,2) |
| 40.22 | 2.2420 | 8.6 | (2,0,2) |
| 40.82 | 2.2106 | 1.2 | (2,1,1) |
| 42.61 | 2.1216 | 4.9 | (0,1,5) |
| 44.30 | 2.0446 | 4.0 | (0,2,4) |
| 46.69 | 1.9456 | 4.9 | (1,1,5) |
| 46.90 | 1.9372 | 1.4 | (2,1,3) |
| 48.00 | 1.8955 | 1.2 | (0,0,6) |
| 48.26 | 1.8858 | 9.5 | (1,2,4) |
| 48.47 | 1.8781 | 4.5 | (2,2,0) |
| 49.21 | 1.8515 | 7.0 | (2,0,4) |
Energy Properties
Formation Energy/atom
0.09676
eV/atom
Energy/atom
-2.91707
eV/atom
Energy above Hull
0.2107
eV/atom
Uncorrected Energy
-2.9171
eV/atom
Volume/atom
20.41
ų
c/a Ratio
2.3309
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0021
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
0.688
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-1022509
Reference Citation
The crystal structure and related material properties of Mg6ZrNi were obtained from the Materials Project database (MP-ID: mp-1022509, 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 4.87918700
_cell_length_b 5.88491100
_cell_length_c 11.37276400
_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 326.55278312
_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 0.50000000 0.74599800 0.93117000 1.0
Mg Mg1 1 0.50000000 0.25400200 0.93117000 1.0
Mg Mg2 1 0.00000000 0.24734800 0.58236400 1.0
Mg Mg3 1 0.00000000 0.75265200 0.58236400 1.0
Mg Mg4 1 0.00000000 0.50000000 0.83416600 1.0
Mg Mg5 1 0.00000000 0.00000000 0.80466300 1.0
Mg Mg6 1 0.50000000 0.24599800 0.43117000 1.0
Mg Mg7 1 0.50000000 0.75400200 0.43117000 1.0
Mg Mg8 1 0.00000000 0.74734800 0.08236400 1.0
Mg Mg9 1 0.00000000 0.25265200 0.08236400 1.0
Mg Mg10 1 0.00000000 0.00000000 0.33416600 1.0
Mg Mg11 1 0.00000000 0.50000000 0.30466300 1.0
Zr Zr12 1 0.50000000 0.50000000 0.68291400 1.0
Zr Zr13 1 0.50000000 0.00000000 0.18291400 1.0
Ni Ni14 1 0.50000000 0.00000000 0.65118600 1.0
Ni Ni15 1 0.50000000 0.50000000 0.15118600 1.0
