Mg6NbNi
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021876 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6NbNi
MP-ID
mp-1021876
Elements
3
Sites
16
Density
3.1734
g/cm³
Volume
311.27
ų
Cell a
4.7746
Å
Cell b
5.9308
Å
Cell c
10.9923
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 |
|---|---|---|---|
| 16.13 | 5.4962 | 44.3 | (0,0,2) |
| 16.99 | 5.2196 | 92.9 | (0,1,1) |
| 18.58 | 4.7746 | 3.0 | (1,0,0) |
| 24.70 | 3.6044 | 12.1 | (1,0,2) |
| 25.28 | 3.5230 | 8.8 | (1,1,1) |
| 28.64 | 3.1172 | 12.9 | (0,1,3) |
| 30.14 | 2.9654 | 11.7 | (0,2,0) |
| 32.58 | 2.7481 | 1.7 | (0,0,4) |
| 34.36 | 2.6102 | 21.5 | (1,1,3) |
| 34.36 | 2.6098 | 59.9 | (0,2,2) |
| 35.64 | 2.5191 | 1.1 | (1,2,0) |
| 37.68 | 2.3873 | 52.2 | (2,0,0) |
| 37.77 | 2.3818 | 93.8 | (1,0,4) |
| 39.35 | 2.2900 | 100.0 | (1,2,2) |
| 41.23 | 2.1897 | 8.0 | (2,0,2) |
| 41.60 | 2.1710 | 18.6 | (2,1,1) |
| 44.97 | 2.0156 | 2.0 | (0,2,4) |
| 46.68 | 1.9457 | 5.5 | (0,3,1) |
| 48.00 | 1.8953 | 6.0 | (2,1,3) |
| 48.08 | 1.8925 | 17.0 | (1,1,5) |
| 48.98 | 1.8596 | 5.8 | (2,2,0) |
| 49.06 | 1.8570 | 12.4 | (1,2,4) |
| 50.66 | 1.8019 | 2.5 | (1,3,1) |
| 51.91 | 1.7615 | 35.4 | (2,2,2) |
Energy Properties
Formation Energy/atom
0.15662
eV/atom
Energy/atom
-3.05142
eV/atom
Energy above Hull
0.2140
eV/atom
Uncorrected Energy
-3.0514
eV/atom
Volume/atom
19.45
ų
c/a Ratio
2.3023
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0008
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.7108
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.897%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2077
smaller = more stable mixing
VEC
3.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.773
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
0.686
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-1021876
Reference Citation
The crystal structure and related material properties of Mg6NbNi were obtained from the Materials Project database (MP-ID: mp-1021876, 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_Mg6NbNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77457100
_cell_length_b 5.93080900
_cell_length_c 10.99232000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6NbNi
_chemical_formula_sum 'Mg12 Nb2 Ni2'
_cell_volume 311.27028015
_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 0.73992400 0.08209500 1.0
Mg Mg1 1 0.00000000 0.26007600 0.08209500 1.0
Mg Mg2 1 0.00000000 0.00000000 0.32386900 1.0
Mg Mg3 1 0.50000000 0.25446200 0.42488700 1.0
Mg Mg4 1 0.50000000 0.74553800 0.42488700 1.0
Mg Mg5 1 0.50000000 0.00000000 0.16953300 1.0
Mg Mg6 1 0.00000000 0.23992400 0.58209500 1.0
Mg Mg7 1 0.00000000 0.76007600 0.58209500 1.0
Mg Mg8 1 0.00000000 0.50000000 0.82386900 1.0
Mg Mg9 1 0.50000000 0.75446200 0.92488700 1.0
Mg Mg10 1 0.50000000 0.24553800 0.92488700 1.0
Mg Mg11 1 0.50000000 0.50000000 0.66953300 1.0
Nb Nb12 1 0.50000000 0.50000000 0.19136500 1.0
Nb Nb13 1 0.50000000 0.00000000 0.69136500 1.0
Ni Ni14 1 0.00000000 0.50000000 0.30126800 1.0
Ni Ni15 1 0.00000000 0.00000000 0.80126800 1.0
