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Sc3Si3Ni

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-8392 · Space group: C2/m (#12)

Basic Information

Formula
Sc3Si3Ni
MP-ID
mp-8392
Elements
3
Sites
14
Density
3.9424
g/cm³
Volume
234.03
ų
Cell a
3.9807
Å
Cell b
5.2881
Å
Cell c
12.1729
Å
α Angle
84.47
°
β Angle
80.59
°
γ Angle
67.89
°
Space Group
C2/m
Point Group
-
Crystal System
Monoclinic
Bravais Lattice
-
Stability
Yes
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
7.37 12.0003 100.0 (0,0,1)
14.76 6.0002 6.2 (0,0,2)
18.12 4.8956 24.2 (0,1,0)
19.32 4.5946 5.8 (0,1,1)
23.00 3.8661 2.1 (0,1,2)
24.37 3.6527 1.1 (1,0,0)
24.48 3.6370 1.0 (1,1,0)
26.77 3.3308 4.0 (1,0,2)
26.77 3.3308 4.0 (1,1,-1)
29.78 3.0001 5.0 (0,0,4)
30.79 2.9042 27.1 (1,0,3)
34.46 2.6026 8.0 (0,1,4)
35.49 2.5292 91.9 (1,1,4)
35.66 2.5178 28.9 (1,-1,0)
35.69 2.5156 13.1 (0,1,-4)
35.89 2.5024 37.5 (1,-1,1)
36.02 2.4932 23.8 (1,0,4)
36.02 2.4932 23.8 (1,1,-3)
36.71 2.4478 24.7 (0,2,0)
37.03 2.4276 6.4 (1,-1,-1)
37.21 2.4165 9.1 (0,2,1)
37.47 2.4001 9.2 (0,0,5)
37.69 2.3868 31.7 (1,2,-1)
39.22 2.2973 5.5 (0,2,2)
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Energy Properties

Formation Energy/atom
-0.86336
eV/atom
Energy/atom
-6.72814
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-
eV/atom
Volume/atom
-
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
Sc · 0.429
Element Family
3d-TM
Solute Fraction
0.571
Interstitial Fraction
0.429

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0042
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3493
J/mol·K
Ω Parameter
0.2863
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.679%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2685
smaller = more stable mixing
VEC
4.429
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-50.956
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9141
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.495
Family
Sc-rich Multi-Component
Matrix Element
Sc · 0.429

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8392
Reference Citation

The crystal structure and related material properties of Sc3Si3Ni were obtained from the Materials Project database (MP-ID: mp-8392, 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_Sc3Si3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98069514
_cell_length_b   5.28804510
_cell_length_c   12.17288030
_cell_angle_alpha   84.46838068
_cell_angle_beta   80.58949862
_cell_angle_gamma   67.88998580
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Si3Ni
_chemical_formula_sum   'Sc6 Si6 Ni2'
_cell_volume   234.03193146
_cell_formula_units_Z   2
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
  Sc  Sc0  1  0.59996588  0.72079628  0.07927096  1.0
  Sc  Sc1  1  0.47404025  0.67262667  0.37929283  1.0
  Sc  Sc2  1  0.74334776  0.73988968  0.77341580  1.0
  Sc  Sc3  1  0.52595975  0.32737333  0.62070717  1.0
  Sc  Sc4  1  0.40003412  0.27920372  0.92072904  1.0
  Sc  Sc5  1  0.25665224  0.26011032  0.22658420  1.0
  Si  Si6  1  0.95921589  0.84431517  0.23725304  1.0
  Si  Si7  1  0.86635728  0.72201928  0.54526516  1.0
  Si  Si8  1  0.13364272  0.27798072  0.45473484  1.0
  Si  Si9  1  0.11801877  0.83992395  0.92403851  1.0
  Si  Si10  1  0.04078411  0.15568483  0.76274696  1.0
  Si  Si11  1  0.88198123  0.16007605  0.07596149  1.0
  Ni  Ni12  1  0.24449992  0.91582912  0.59517204  1.0
  Ni  Ni13  1  0.75550008  0.08417088  0.40482796  1.0
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