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Mg(SiNi)6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1105064 · Space group: P6/mmm (#191)

Basic Information

Formula
Mg(SiNi)6
MP-ID
mp-1105064
Elements
3
Sites
13
Density
5.7076
g/cm³
Volume
158.55
ų
Cell a
4.8945
Å
Cell b
4.9088
Å
Cell c
7.6126
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.90
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.88 4.2553 14.6 (0,1,0)
20.94 4.2429 14.3 (1,-1,0)
20.94 4.2429 14.3 (1,0,0)
23.37 3.8063 72.4 (0,0,2)
31.54 2.8370 5.7 (0,1,2)
31.58 2.8333 5.7 (1,-1,2)
31.58 2.8333 5.7 (1,0,2)
35.37 2.5375 2.3 (0,0,3)
36.61 2.4544 1.3 (1,-2,0)
36.61 2.4544 1.3 (1,1,0)
36.72 2.4473 1.3 (2,-1,0)
41.43 2.1795 2.8 (0,1,3)
41.46 2.1778 5.6 (1,-1,3)
42.49 2.1277 35.0 (0,2,0)
42.62 2.1214 68.9 (2,-2,0)
43.89 2.0627 45.2 (1,-2,2)
43.99 2.0585 22.4 (2,-1,2)
47.79 1.9032 33.2 (0,0,4)
49.05 1.8572 50.1 (0,2,2)
49.17 1.8531 100.0 (2,-2,2)
51.82 1.7642 2.8 (1,-2,3)
51.91 1.7615 1.4 (2,-1,3)
52.69 1.7373 8.6 (0,1,4)
52.71 1.7365 17.0 (1,-1,4)
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Energy Properties

Formation Energy/atom
-0.42117
eV/atom
Energy/atom
-5.71834
eV/atom
Energy above Hull
0.0485
eV/atom
Uncorrected Energy
-5.7183
eV/atom
Volume/atom
12.20
ų
c/a Ratio
1.5553

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0006
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.462
Element Family
Metalloid-Nonmetal
Solute Fraction
0.538
Interstitial Fraction
0.462

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9110
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.5742
J/mol·K
Ω Parameter
0.3138
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.944%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1586
smaller = more stable mixing
VEC
6.615
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-39.763
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8292
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.506
Family
Si-rich Multi-Component
Matrix Element
Si · 0.462

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1105064
Reference Citation

The crystal structure and related material properties of Mg(SiNi)6 were obtained from the Materials Project database (MP-ID: mp-1105064, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Mg(SiNi)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89449388
_cell_length_b   4.90883321
_cell_length_c   7.61262700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.90341997
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(SiNi)6
_chemical_formula_sum   'Mg1 Si6 Ni6'
_cell_volume   158.55249607
_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  0.99998100  0.00000000  0.00000000  1.0
  Si  Si1  1  0.99999300  0.00000000  0.34629800  1.0
  Si  Si2  1  0.99999300  0.00000000  0.65370200  1.0
  Si  Si3  1  0.33298500  0.66601300  0.00000000  1.0
  Si  Si4  1  0.66697200  0.33398700  0.00000000  1.0
  Si  Si5  1  0.33300700  0.66608000  0.50000000  1.0
  Si  Si6  1  0.66692700  0.33392000  0.50000000  1.0
  Ni  Ni7  1  0.49999300  0.00000000  0.25012000  1.0
  Ni  Ni8  1  0.49999000  0.50000300  0.25013600  1.0
  Ni  Ni9  1  0.99998800  0.49999700  0.25013600  1.0
  Ni  Ni10  1  0.49999300  0.00000000  0.74988000  1.0
  Ni  Ni11  1  0.49999000  0.50000300  0.74986400  1.0
  Ni  Ni12  1  0.99998800  0.49999700  0.74986400  1.0
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