SrSi3Ni

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1069139 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

SrSi3Ni

MP-ID

mp-1069139

Elements

Sites

Density

4.4969

g/cm³

Volume

85.14

Å³

Cell a

5.7118

Cell b

5.7118

Cell c

5.7118

α Angle

137.16

β Angle

137.16

γ Angle

62.20

Space Group

I4mm

Point Group

4mm

Crystal System

Tetragonal

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
18.14	4.8908	8.2	(1,1,-1)
23.18	3.8378	21.1	(1,0,-1)
30.29	2.9503	46.9	(1,-1,0)
34.92	2.5691	100.0	(2,1,-2)
35.54	2.5262	80.5	(2,0,-1)
36.75	2.4454	6.2	(2,2,-2)
43.37	2.0862	62.8	(1,-1,1)
47.38	1.9189	3.2	(2,0,-2)
48.34	1.8827	7.6	(3,1,-2)
49.75	1.8329	5.7	(2,-1,-1)
51.60	1.7713	26.3	(3,2,-3)
56.85	1.6195	46.8	(3,0,-2)
58.12	1.5871	6.5	(3,1,-3)
63.01	1.4751	20.0	(2,-2,0)
65.40	1.4269	17.9	(3,3,-4)
66.17	1.4123	1.1	(3,-1,-1)
68.10	1.3769	1.1	(2,-1,-2)
69.63	1.3502	21.1	(4,1,-3)
71.16	1.3250	1.4	(4,3,-4)
71.51	1.3194	7.4	(2,-2,1)
73.76	1.2846	1.6	(4,2,-4)
74.12	1.2793	10.4	(3,0,-3)
74.48	1.2739	18.1	(3,-1,-2)
75.23	1.2631	3.1	(4,0,-2)

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Energy Properties

Formation Energy/atom

-0.43434

eV/atom

Energy/atom

-11.12408

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.1241

eV/atom

Volume/atom

17.03

Å³

c/a Ratio

1.0000

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

0.6451

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.158%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3810

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.200

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.534

Family

Interstitial Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (5)

aaacivqw aaadsmqy aaaelusf aaaeunvl aaafsach

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1069139

Reference Citation

The crystal structure and related material properties of SrSi3Ni were obtained from the Materials Project database (MP-ID: mp-1069139, 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_SrSi3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71175116
_cell_length_b   5.71175116
_cell_length_c   5.71175116
_cell_angle_alpha   137.15508886
_cell_angle_beta   137.15508886
_cell_angle_gamma   62.19951541
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrSi3Ni
_chemical_formula_sum   'Sr1 Si3 Ni1'
_cell_volume   85.14101014
_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  0.59889668  0.59889668  -0.00000000  1.0
  Si  Si1  1  0.00209488  0.00209488  0.00000000  1.0
  Si  Si2  1  0.34996343  0.84996343  0.50000000  1.0
  Si  Si3  1  0.84996343  0.34996343  0.50000000  1.0
  Ni  Ni4  1  0.24478056  0.24478056  -0.00000000  1.0

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