Basic Information
Formula
SrMg14Ni
MP-ID
mp-1028355
Elements
3
Sites
16
Density
2.1706
g/cm³
Volume
372.25
ų
Cell a
6.4465
Å
Cell b
6.4465
Å
Cell c
10.3432
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 |
|---|---|---|---|
| 15.87 | 5.5828 | 22.9 | (1,0,-1,0) |
| 17.15 | 5.1716 | 6.9 | (0,0,0,2) |
| 23.45 | 3.7939 | 15.7 | (1,0,-1,2) |
| 25.84 | 3.4477 | 1.5 | (0,0,0,3) |
| 27.68 | 3.2232 | 5.7 | (2,-1,-1,0) |
| 29.02 | 3.0773 | 1.1 | (2,-1,-1,1) |
| 30.47 | 2.9334 | 2.6 | (1,0,-1,3) |
| 32.06 | 2.7914 | 27.3 | (2,0,-2,0) |
| 32.74 | 2.7355 | 7.0 | (2,-1,-1,2) |
| 34.69 | 2.5858 | 23.1 | (0,0,0,4) |
| 36.58 | 2.4564 | 100.0 | (2,0,-2,2) |
| 38.36 | 2.3464 | 4.7 | (1,0,-1,4) |
| 42.86 | 2.1101 | 1.9 | (2,1,-3,0) |
| 44.94 | 2.0170 | 3.5 | (2,-1,-1,4) |
| 46.48 | 1.9537 | 6.6 | (3,-1,-2,2) |
| 47.96 | 1.8970 | 11.0 | (2,0,-2,4) |
| 47.96 | 1.8970 | 5.5 | (0,2,-2,4) |
| 52.24 | 1.7510 | 1.2 | (3,0,-3,2) |
| 52.57 | 1.7409 | 1.1 | (2,-1,-1,5) |
| 55.27 | 1.6620 | 1.7 | (2,0,-2,5) |
| 55.81 | 1.6471 | 1.7 | (1,0,-1,6) |
| 56.27 | 1.6349 | 2.3 | (3,-1,-2,4) |
| 57.16 | 1.6116 | 17.5 | (4,-2,-2,0) |
| 60.14 | 1.5386 | 1.4 | (4,-2,-2,2) |
Energy Properties
Formation Energy/atom
0.10833
eV/atom
Energy/atom
-1.78537
eV/atom
Energy above Hull
0.1515
eV/atom
Uncorrected Energy
-1.7854
eV/atom
Volume/atom
23.27
ų
c/a Ratio
1.6045
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
0.8641
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.394%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1743
smaller = more stable mixing
VEC
2.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.375
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1028355
Reference Citation
The crystal structure and related material properties of SrMg14Ni were obtained from the Materials Project database (MP-ID: mp-1028355, 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_SrMg14Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44648788
_cell_length_b 6.44648734
_cell_length_c 10.34322626
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000275
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMg14Ni
_chemical_formula_sum 'Sr1 Mg14 Ni1'
_cell_volume 372.24849413
_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
Sr Sr0 1 0.16666700 0.33333300 0.62500000 1.0
Mg Mg1 1 0.15591683 0.82795792 0.12500000 1.0
Mg Mg2 1 0.17860099 0.83930000 0.62500000 1.0
Mg Mg3 1 0.67204208 0.34408317 0.12500000 1.0
Mg Mg4 1 0.66070000 0.32139901 0.62500000 1.0
Mg Mg5 1 0.67204208 0.82795792 0.12500000 1.0
Mg Mg6 1 0.66070000 0.83930000 0.62500000 1.0
Mg Mg7 1 0.32886845 0.17113155 0.34949791 1.0
Mg Mg8 1 0.32886845 0.17113155 0.90050209 1.0
Mg Mg9 1 0.32886845 0.65773791 0.34949791 1.0
Mg Mg10 1 0.32886845 0.65773791 0.90050209 1.0
Mg Mg11 1 0.84226209 0.17113155 0.34949791 1.0
Mg Mg12 1 0.84226209 0.17113155 0.90050209 1.0
Mg Mg13 1 0.83333300 0.66666700 0.38587728 1.0
Mg Mg14 1 0.83333300 0.66666700 0.86412272 1.0
Ni Ni15 1 0.16666700 0.33333300 0.12500000 1.0
