Basic Information
Formula
Mg6NbNi
MP-ID
mp-1022045
Elements
3
Sites
8
Density
3.2117
g/cm³
Volume
153.78
ų
Cell a
6.2035
Å
Cell b
5.8562
Å
Cell c
4.8016
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
118.16
°
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 |
|---|---|---|---|
| 16.21 | 5.4689 | 47.8 | (1,0,0) |
| 17.18 | 5.1628 | 5.4 | (1,-1,0) |
| 18.48 | 4.8016 | 30.2 | (0,0,1) |
| 24.67 | 3.6082 | 25.2 | (1,0,1) |
| 25.33 | 3.5160 | 5.2 | (1,-1,1) |
| 28.85 | 3.0951 | 1.5 | (2,-1,0) |
| 30.53 | 2.9281 | 8.8 | (1,-2,0) |
| 32.75 | 2.7345 | 13.6 | (2,0,0) |
| 34.48 | 2.6015 | 3.8 | (2,-1,1) |
| 34.75 | 2.5814 | 41.4 | (2,-2,0) |
| 35.92 | 2.4999 | 11.2 | (1,-2,1) |
| 37.46 | 2.4008 | 41.5 | (0,0,2) |
| 37.86 | 2.3762 | 69.5 | (2,0,1) |
| 39.64 | 2.2736 | 100.0 | (2,-2,1) |
| 41.06 | 2.1983 | 8.9 | (1,0,2) |
| 41.48 | 2.1769 | 1.1 | (1,-1,2) |
| 44.20 | 2.0493 | 1.5 | (3,-1,0) |
| 45.38 | 1.9985 | 2.2 | (3,-2,0) |
| 45.38 | 1.9985 | 2.2 | (1,2,0) |
| 49.07 | 1.8565 | 4.5 | (1,-2,2) |
| 49.40 | 1.8451 | 10.8 | (3,-2,1) |
| 50.03 | 1.8230 | 1.6 | (3,0,0) |
| 50.59 | 1.8041 | 7.7 | (2,0,2) |
| 52.02 | 1.7580 | 25.1 | (2,-2,2) |
Energy Properties
Formation Energy/atom
0.20280
eV/atom
Energy/atom
-3.00523
eV/atom
Energy above Hull
0.2602
eV/atom
Uncorrected Energy
-3.0052
eV/atom
Volume/atom
19.22
ų
c/a Ratio
0.7740
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000
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
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022045
Reference Citation
The crystal structure and related material properties of Mg6NbNi were obtained from the Materials Project database (MP-ID: mp-1022045, 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 6.20344714
_cell_length_b 5.85615810
_cell_length_c 4.80159844
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.16474901
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6NbNi
_chemical_formula_sum 'Mg6 Nb1 Ni1'
_cell_volume 153.78017534
_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 0.64816879 0.32513534 0.25000000 1.0
Mg Mg1 1 0.64816879 0.82303246 0.25000000 1.0
Mg Mg2 1 0.33155755 0.16556799 0.75000000 1.0
Mg Mg3 1 0.33155755 0.66599055 0.75000000 1.0
Mg Mg4 1 0.87888624 0.18944362 0.75000000 1.0
Mg Mg5 1 0.84547890 0.67273995 0.75000000 1.0
Nb Nb6 1 0.14473823 0.82236862 0.25000000 1.0
Ni Ni7 1 0.17144395 0.33572147 0.25000000 1.0
