ScSi3Ni

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3129 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

ScSi3Ni

MP-ID

mp-3129

Elements

Sites

Density

4.1306

g/cm³

Volume

151.08

Å³

Cell a

10.4820

Cell b

10.4820

Cell c

3.8263

α Angle

90.00

β Angle

90.00

γ Angle

158.94

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
17.21	5.1527	29.7	(2,-2,0)
23.25	3.8263	12.7	(0,0,1)
23.62	3.7669	11.2	(1,0,0)
25.94	3.4352	3.1	(3,-3,0)
29.07	3.0720	2.8	(2,-2,1)
31.89	2.8064	17.4	(3,-2,0)
33.38	2.6844	4.5	(1,0,1)
34.82	2.5764	1.7	(4,-4,0)
35.11	2.5562	25.6	(3,-3,1)
35.64	2.5189	100.0	(2,-1,1)
38.56	2.3347	2.7	(4,-3,0)
42.29	2.1371	12.4	(4,-4,1)
45.51	1.9930	8.1	(4,-3,1)
46.18	1.9657	29.1	(5,-4,0)
47.46	1.9157	27.2	(1,1,0)
47.53	1.9132	27.1	(0,0,2)
50.28	1.8146	6.8	(5,-5,1)
50.85	1.7956	3.3	(3,-1,0)
50.91	1.7935	3.3	(2,-2,2)
52.32	1.7485	24.1	(5,-4,1)
53.49	1.7130	2.5	(1,1,1)
53.74	1.7058	2.3	(1,0,2)
54.52	1.6832	1.8	(6,-5,0)
58.38	1.5808	5.4	(3,-2,2)

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Energy Properties

Formation Energy/atom

-0.62104

eV/atom

Energy/atom

-6.29875

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.5698

eV/atom

Volume/atom

15.11

Å³

c/a Ratio

0.3650

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.600

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.2949

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.745%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2170

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-46.091

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.574

Family

Interstitial Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (5)

aaadmofe aaadsaqx aaaekute aaaeujsg aaafivwo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3129

Reference Citation

The crystal structure and related material properties of ScSi3Ni were obtained from the Materials Project database (MP-ID: mp-3129, 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…

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Raw CIF Data

# generated using pymatgen
data_ScSi3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.48199976
_cell_length_b   10.48199976
_cell_length_c   3.82633472
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   158.93871527
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSi3Ni
_chemical_formula_sum   'Sc2 Si6 Ni2'
_cell_volume   151.08057286
_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  0.16914014  0.83085986  0.00000000  1.0
  Sc  Sc1  1  0.83085986  0.16914014  -0.00000000  1.0
  Si  Si2  1  0.71801002  0.28198998  0.50000000  1.0
  Si  Si3  1  0.44307161  0.55692839  -0.00000000  1.0
  Si  Si4  1  0.28198998  0.71801002  0.50000000  1.0
  Si  Si5  1  0.55692839  0.44307161  -0.00000000  1.0
  Si  Si6  1  0.94291248  0.05708752  0.50000000  1.0
  Si  Si7  1  0.05708752  0.94291248  0.50000000  1.0
  Ni  Ni8  1  0.61212406  0.38787594  0.50000000  1.0
  Ni  Ni9  1  0.38787594  0.61212406  0.50000000  1.0

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