Basic Information
Formula
Mg6SiNi
MP-ID
mp-1022036
Elements
3
Sites
16
Density
2.5789
g/cm³
Volume
299.55
ų
Cell a
4.7066
Å
Cell b
6.1600
Å
Cell c
10.3320
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 |
|---|---|---|---|
| 16.76 | 5.2910 | 13.2 | (0,1,1) |
| 17.16 | 5.1660 | 11.0 | (0,0,2) |
| 18.85 | 4.7066 | 6.6 | (1,0,0) |
| 25.33 | 3.5166 | 7.5 | (1,1,1) |
| 25.60 | 3.4792 | 4.5 | (1,0,2) |
| 28.99 | 3.0800 | 2.3 | (0,2,0) |
| 29.72 | 3.0061 | 3.1 | (0,1,3) |
| 33.88 | 2.6455 | 26.8 | (0,2,2) |
| 34.73 | 2.5830 | 12.6 | (0,0,4) |
| 34.81 | 2.5772 | 2.7 | (1,2,0) |
| 35.43 | 2.5334 | 3.7 | (1,1,3) |
| 38.25 | 2.3533 | 35.2 | (2,0,0) |
| 39.06 | 2.3062 | 100.0 | (1,2,2) |
| 39.81 | 2.2644 | 46.9 | (1,0,4) |
| 42.02 | 2.1502 | 2.8 | (2,1,1) |
| 42.20 | 2.1416 | 2.0 | (2,0,2) |
| 49.17 | 1.8530 | 1.5 | (2,1,3) |
| 49.21 | 1.8516 | 2.0 | (1,3,1) |
| 49.99 | 1.8244 | 3.0 | (1,2,4) |
| 50.46 | 1.8087 | 1.8 | (1,1,5) |
| 52.01 | 1.7583 | 15.0 | (2,2,2) |
| 52.61 | 1.7396 | 7.3 | (2,0,4) |
| 55.65 | 1.6515 | 1.1 | (1,3,3) |
| 60.08 | 1.5400 | 8.7 | (0,4,0) |
Energy Properties
Formation Energy/atom
0.07335
eV/atom
Energy/atom
-2.55018
eV/atom
Energy above Hull
0.2187
eV/atom
Uncorrected Energy
-2.5502
eV/atom
Volume/atom
18.72
ų
c/a Ratio
2.1952
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
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
0.125
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
0.3911
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.453%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2577
smaller = more stable mixing
VEC
3.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-17.500
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022036
Reference Citation
The crystal structure and related material properties of Mg6SiNi were obtained from the Materials Project database (MP-ID: mp-1022036, 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_Mg6SiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70660800
_cell_length_b 6.15995000
_cell_length_c 10.33196900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6SiNi
_chemical_formula_sum 'Mg12 Si2 Ni2'
_cell_volume 299.54930075
_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 0.25155200 0.08477800 1.0
Mg Mg1 1 0.50000000 0.74844800 0.08477800 1.0
Mg Mg2 1 0.00000000 0.24200600 0.91083300 1.0
Mg Mg3 1 0.00000000 0.75799400 0.91083300 1.0
Mg Mg4 1 0.00000000 0.50000000 0.17440900 1.0
Mg Mg5 1 0.00000000 0.50000000 0.66981400 1.0
Mg Mg6 1 0.50000000 0.75155200 0.58477800 1.0
Mg Mg7 1 0.50000000 0.24844800 0.58477800 1.0
Mg Mg8 1 0.00000000 0.74200600 0.41083300 1.0
Mg Mg9 1 0.00000000 0.25799400 0.41083300 1.0
Mg Mg10 1 0.00000000 0.00000000 0.67440900 1.0
Mg Mg11 1 0.00000000 0.00000000 0.16981400 1.0
Si Si12 1 0.50000000 0.50000000 0.83151600 1.0
Si Si13 1 0.50000000 0.00000000 0.33151600 1.0
Ni Ni14 1 0.50000000 0.50000000 0.33304400 1.0
Ni Ni15 1 0.50000000 0.00000000 0.83304400 1.0
