Mg14SiNiO16
High-Entropy Materials HEAMP-ID: mp-1035009 · Space group: Pmmm (#47)
Basic Information
Formula
Mg14SiNiO16
MP-ID
mp-1035009
Elements
4
Sites
32
Density
3.6427
g/cm³
Volume
311.37
ų
Cell a
8.5019
Å
Cell b
8.5956
Å
Cell c
4.2607
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 10.29 | 8.5956 | 5.7 | (0,1,0) |
| 10.41 | 8.5019 | 12.9 | (1,0,0) |
| 14.65 | 6.0446 | 3.9 | (1,1,0) |
| 20.67 | 4.2978 | 3.1 | (0,2,0) |
| 20.85 | 4.2607 | 2.5 | (0,0,1) |
| 20.90 | 4.2509 | 2.5 | (2,0,0) |
| 23.19 | 3.8356 | 4.5 | (1,2,0) |
| 23.30 | 3.8175 | 1.5 | (0,1,1) |
| 23.35 | 3.8104 | 1.3 | (2,1,0) |
| 23.35 | 3.8092 | 3.5 | (1,0,1) |
| 25.58 | 3.4825 | 1.5 | (1,1,1) |
| 29.52 | 3.0258 | 2.4 | (0,2,1) |
| 29.56 | 3.0223 | 2.5 | (2,2,0) |
| 29.69 | 3.0093 | 2.0 | (2,0,1) |
| 31.38 | 2.8507 | 3.9 | (1,2,1) |
| 32.99 | 2.7152 | 2.1 | (1,3,0) |
| 33.29 | 2.6915 | 1.0 | (3,1,0) |
| 36.45 | 2.4651 | 46.9 | (2,2,1) |
| 37.84 | 2.3776 | 1.9 | (0,3,1) |
| 37.87 | 2.3759 | 2.1 | (2,3,0) |
| 38.03 | 2.3659 | 1.2 | (3,2,0) |
| 38.14 | 2.3597 | 1.2 | (3,0,1) |
| 39.35 | 2.2898 | 3.2 | (1,3,1) |
| 39.61 | 2.2755 | 1.7 | (3,1,1) |
Energy Properties
Formation Energy/atom
-2.77653
eV/atom
Energy/atom
-6.31401
eV/atom
Energy above Hull
0.2051
eV/atom
Uncorrected Energy
-5.8911
eV/atom
Volume/atom
9.73
ų
c/a Ratio
0.5012
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.3047
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.004190
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.031
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9249
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6892
J/mol·K
Ω Parameter
1.7648
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
45.037%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0372
smaller = more stable mixing
VEC
3.313
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.344
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6671
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1035009
Reference Citation
The crystal structure and related material properties of Mg14SiNiO16 were obtained from the Materials Project database (MP-ID: mp-1035009, 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_Mg14SiNiO16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50188919
_cell_length_b 8.59563425
_cell_length_c 4.26071666
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14SiNiO16
_chemical_formula_sum 'Mg14 Si1 Ni1 O16'
_cell_volume 311.36946631
_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 0.50000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg2 1 0.00000000 0.24366766 0.50000000 1.0
Mg Mg3 1 0.00000000 0.75633234 0.50000000 1.0
Mg Mg4 1 0.50000000 0.24822093 0.50000000 1.0
Mg Mg5 1 0.50000000 0.75177907 0.50000000 1.0
Mg Mg6 1 0.24641456 0.00000000 0.50000000 1.0
Mg Mg7 1 0.25057532 0.50000000 0.50000000 1.0
Mg Mg8 1 0.75358544 0.00000000 0.50000000 1.0
Mg Mg9 1 0.74942468 0.50000000 0.50000000 1.0
Mg Mg10 1 0.24916960 0.24493023 0.00000000 1.0
Mg Mg11 1 0.24916960 0.75506977 0.00000000 1.0
Mg Mg12 1 0.75083040 0.24493023 0.00000000 1.0
Mg Mg13 1 0.75083040 0.75506977 0.00000000 1.0
Si Si14 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni15 1 0.00000000 0.00000000 0.00000000 1.0
O O16 1 0.25759324 0.00000000 0.00000000 1.0
O O17 1 0.24281572 0.50000000 0.00000000 1.0
O O18 1 0.74240676 0.00000000 0.00000000 1.0
O O19 1 0.75718428 0.50000000 0.00000000 1.0
O O20 1 0.24811523 0.25072217 0.50000000 1.0
O O21 1 0.24811523 0.74927783 0.50000000 1.0
O O22 1 0.75188477 0.25072217 0.50000000 1.0
O O23 1 0.75188477 0.74927783 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.50000000 1.0
O O25 1 0.00000000 0.50000000 0.50000000 1.0
O O26 1 0.50000000 0.00000000 0.50000000 1.0
O O27 1 0.50000000 0.50000000 0.50000000 1.0
O O28 1 0.00000000 0.28896330 0.00000000 1.0
O O29 1 0.00000000 0.71103670 0.00000000 1.0
O O30 1 0.50000000 0.25335759 0.00000000 1.0
O O31 1 0.50000000 0.74664241 0.00000000 1.0
