Basic Information
Formula
Mg14NiSn
MP-ID
mp-1028362
Elements
3
Sites
16
Density
2.4794
g/cm³
Volume
346.71
ų
Cell a
6.2358
Å
Cell b
6.2358
Å
Cell c
10.2955
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 8.59 | 10.2955 | 2.9 | (0,0,0,1) |
| 16.41 | 5.4004 | 22.2 | (1,0,-1,0) |
| 16.41 | 5.4004 | 11.1 | (0,1,-1,0) |
| 17.23 | 5.1477 | 9.6 | (0,0,0,2) |
| 18.55 | 4.7824 | 6.7 | (1,0,-1,1) |
| 23.88 | 3.7261 | 23.9 | (1,0,-1,2) |
| 25.96 | 3.4318 | 2.1 | (0,0,0,3) |
| 28.63 | 3.1179 | 8.4 | (2,-1,-1,0) |
| 29.94 | 2.9841 | 3.0 | (2,-1,-1,1) |
| 30.87 | 2.8965 | 3.3 | (1,0,-1,3) |
| 33.18 | 2.7002 | 27.7 | (2,0,-2,0) |
| 33.60 | 2.6669 | 3.6 | (2,-1,-1,2) |
| 33.60 | 2.6669 | 7.2 | (1,1,-2,2) |
| 34.33 | 2.6119 | 2.5 | (2,0,-2,1) |
| 34.86 | 2.5739 | 26.0 | (0,0,0,4) |
| 37.62 | 2.3912 | 100.0 | (2,0,-2,2) |
| 38.76 | 2.3235 | 7.9 | (1,0,-1,4) |
| 44.38 | 2.0412 | 4.4 | (3,-1,-2,0) |
| 45.29 | 2.0022 | 1.2 | (2,1,-3,1) |
| 45.71 | 1.9849 | 5.1 | (2,-1,-1,4) |
| 47.94 | 1.8974 | 9.7 | (3,-1,-2,2) |
| 48.89 | 1.8631 | 18.1 | (2,0,-2,4) |
| 50.71 | 1.8001 | 1.2 | (3,0,-3,0) |
| 52.14 | 1.7543 | 1.4 | (3,-1,-2,3) |
Energy Properties
Formation Energy/atom
0.01760
eV/atom
Energy/atom
-2.02092
eV/atom
Energy above Hull
0.0776
eV/atom
Uncorrected Energy
-2.0209
eV/atom
Volume/atom
21.67
ų
c/a Ratio
1.6510
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 · 0.875
Element Family
Alkali-AlkEarth
Solute Fraction
0.125
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.4634
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
3.8528
J/mol·K
Ω Parameter
0.4474
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.624%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2069
smaller = more stable mixing
VEC
2.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.156
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1028362
Reference Citation
The crystal structure and related material properties of Mg14NiSn were obtained from the Materials Project database (MP-ID: mp-1028362, 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_Mg14NiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23583698
_cell_length_b 6.23583650
_cell_length_c 10.29544603
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000257
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14NiSn
_chemical_formula_sum 'Mg14 Ni1 Sn1'
_cell_volume 346.70911497
_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 0.16121814 0.83060857 0.12500000 1.0
Mg Mg1 1 0.16702042 0.83350971 0.62500000 1.0
Mg Mg2 1 0.66939143 0.33878186 0.12500000 1.0
Mg Mg3 1 0.66649029 0.33297958 0.62500000 1.0
Mg Mg4 1 0.66939143 0.83060857 0.12500000 1.0
Mg Mg5 1 0.66649029 0.83350971 0.62500000 1.0
Mg Mg6 1 0.32834436 0.17165564 0.35852854 1.0
Mg Mg7 1 0.32834436 0.17165564 0.89147146 1.0
Mg Mg8 1 0.32834436 0.65668972 0.35852854 1.0
Mg Mg9 1 0.32834436 0.65668972 0.89147146 1.0
Mg Mg10 1 0.84331028 0.17165564 0.35852854 1.0
Mg Mg11 1 0.84331028 0.17165564 0.89147146 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37386960 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87613040 1.0
Ni Ni14 1 0.16666700 0.33333300 0.12500000 1.0
Sn Sn15 1 0.16666700 0.33333300 0.62500000 1.0
