SiNiSb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1077588 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

SiNiSb

MP-ID

mp-1077588

Elements

Sites

Density

6.1825

g/cm³

Volume

112.02

Å³

Cell a

4.0534

Cell b

4.0534

Cell c

6.8180

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
12.98	6.8180	36.5	(0,0,1)
25.57	3.4842	73.7	(1,0,1)
26.14	3.4090	10.8	(0,0,2)
31.21	2.8662	18.7	(1,1,0)
33.93	2.6422	23.3	(1,1,1)
34.37	2.6090	12.5	(1,0,2)
39.66	2.2727	6.1	(0,0,3)
41.15	2.1938	100.0	(1,1,2)
44.71	2.0267	44.1	(2,0,0)
45.77	1.9823	16.0	(1,0,3)
46.76	1.9427	5.2	(2,0,1)
51.30	1.7808	1.5	(1,1,3)
52.21	1.7519	21.0	(2,1,1)
52.53	1.7421	6.3	(2,0,2)
53.78	1.7045	7.7	(0,0,4)
57.59	1.6005	5.4	(2,1,2)
58.77	1.5712	8.1	(1,0,4)
61.28	1.5126	6.4	(2,0,3)
63.50	1.4650	1.1	(1,1,4)
65.09	1.4331	13.8	(2,2,0)
65.91	1.4172	10.5	(2,1,3)
66.69	1.4025	1.6	(2,2,1)
71.14	1.3254	4.1	(3,0,1)
71.40	1.3211	2.6	(2,2,2)

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Energy Properties

Formation Energy/atom

0.00690

eV/atom

Energy/atom

-15.48037

eV/atom

Energy above Hull

0.3207

eV/atom

Uncorrected Energy

-5.0821

eV/atom

Volume/atom

18.67

Å³

c/a Ratio

1.6820

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

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 · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.4506

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.247%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0685

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.178

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.230

Family

Si-rich Multi-Component

Matrix Element

Si · 0.333

Related Tasks

Related computation task IDs (5)

aaadcgjx aaadomik aaadwcmp aaaeprmx aaafbohk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077588

Reference Citation

The crystal structure and related material properties of SiNiSb were obtained from the Materials Project database (MP-ID: mp-1077588, 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_SiNiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05342800
_cell_length_b   4.05342800
_cell_length_c   6.81797600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiNiSb
_chemical_formula_sum   'Si2 Ni2 Sb2'
_cell_volume   112.02124484
_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
  Si  Si0  1  0.00000000  0.50000000  0.80589400  1.0
  Si  Si1  1  0.50000000  0.00000000  0.19410600  1.0
  Ni  Ni2  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni3  1  0.50000000  0.50000000  0.00000000  1.0
  Sb  Sb4  1  0.00000000  0.50000000  0.27474200  1.0
  Sb  Sb5  1  0.50000000  0.00000000  0.72525800  1.0

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