Basic Information
Formula
Mg14NiSn
MP-ID
mp-1028388
Elements
3
Sites
16
Density
2.5019
g/cm³
Volume
343.59
ų
Cell a
6.2379
Å
Cell b
6.2783
Å
Cell c
10.1525
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.21
°
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 |
|---|---|---|---|
| 8.71 | 10.1525 | 70.6 | (0,0,1) |
| 16.34 | 5.4254 | 4.0 | (1,-1,0) |
| 16.44 | 5.3905 | 16.8 | (1,0,0) |
| 17.47 | 5.0763 | 13.8 | (0,0,2) |
| 18.54 | 4.7850 | 6.8 | (1,-1,1) |
| 18.64 | 4.7610 | 24.3 | (1,0,1) |
| 24.01 | 3.7067 | 5.2 | (1,-1,2) |
| 24.08 | 3.6956 | 11.6 | (1,0,2) |
| 26.34 | 3.3842 | 2.8 | (0,0,3) |
| 28.43 | 3.1391 | 4.3 | (1,-2,0) |
| 29.79 | 2.9991 | 6.8 | (1,-2,1) |
| 29.97 | 2.9814 | 3.0 | (2,-1,1) |
| 31.15 | 2.8714 | 3.2 | (1,-1,3) |
| 31.21 | 2.8662 | 5.9 | (1,0,3) |
| 33.02 | 2.7127 | 28.5 | (2,-2,0) |
| 33.24 | 2.6953 | 13.3 | (2,0,0) |
| 33.57 | 2.6699 | 5.4 | (1,-2,2) |
| 33.73 | 2.6574 | 1.9 | (2,-1,2) |
| 34.21 | 2.6208 | 9.7 | (2,-2,1) |
| 34.43 | 2.6050 | 4.7 | (2,0,1) |
| 35.36 | 2.5381 | 38.1 | (0,0,4) |
| 37.59 | 2.3925 | 100.0 | (2,-2,2) |
| 37.79 | 2.3805 | 50.1 | (2,0,2) |
| 39.14 | 2.3015 | 4.7 | (1,-2,3) |
Energy Properties
Formation Energy/atom
0.01662
eV/atom
Energy/atom
-2.02190
eV/atom
Energy above Hull
0.0766
eV/atom
Uncorrected Energy
-2.0219
eV/atom
Volume/atom
21.47
ų
c/a Ratio
1.6276
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-1028388
Reference Citation
The crystal structure and related material properties of Mg14NiSn were obtained from the Materials Project database (MP-ID: mp-1028388, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Mg14NiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23792479
_cell_length_b 6.27827588
_cell_length_c 10.15249743
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.21421874
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14NiSn
_chemical_formula_sum 'Mg14 Ni1 Sn1'
_cell_volume 343.59158881
_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 0.16785324 0.33392612 0.62500000 1.0
Mg Mg1 1 0.17072036 0.83535968 0.62500000 1.0
Mg Mg2 1 0.67269549 0.33740364 0.12500000 1.0
Mg Mg3 1 0.66497440 0.33014800 0.62500000 1.0
Mg Mg4 1 0.67269549 0.83529085 0.12500000 1.0
Mg Mg5 1 0.66497440 0.83482540 0.62500000 1.0
Mg Mg6 1 0.32761909 0.17163619 0.36100919 1.0
Mg Mg7 1 0.32761909 0.17163619 0.88899081 1.0
Mg Mg8 1 0.32761909 0.65598390 0.36100919 1.0
Mg Mg9 1 0.32761909 0.65598390 0.88899081 1.0
Mg Mg10 1 0.84361280 0.17180690 0.36306014 1.0
Mg Mg11 1 0.84361280 0.17180690 0.88693986 1.0
Mg Mg12 1 0.83302902 0.66651501 0.37850403 1.0
Mg Mg13 1 0.83302902 0.66651501 0.87149597 1.0
Ni Ni14 1 0.16239804 0.33119852 0.12500000 1.0
Sn Sn15 1 0.15992858 0.82996379 0.12500000 1.0
