In2NiS4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-674493 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

In2NiS4

MP-ID

mp-674493

Elements

Sites

Density

4.6860

g/cm³

Volume

295.25

Å³

Cell a

7.4603

Cell b

7.4603

Cell c

7.4603

α Angle

120.48

β Angle

118.73

γ Angle

90.70

Space Group

Imma

Point Group

mmm

Crystal System

Orthorhombic

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
14.64	6.0495	12.0	(1,0,-1)
16.91	5.2431	2.4	(1,1,-1)
23.40	3.8017	6.1	(1,-1,1)
23.86	3.7292	54.8	(2,0,-1)
24.03	3.7031	27.6	(1,-1,-1)
27.71	3.2188	100.0	(1,-2,1)
28.10	3.1759	19.0	(1,2,-2)
28.12	3.1731	55.2	(2,-1,-1)
28.23	3.1610	59.8	(2,1,-2)
29.01	3.0778	6.7	(0,2,-2)
29.53	3.0247	1.5	(2,0,-2)
33.79	2.6526	28.5	(2,-2,0)
34.20	2.6216	14.0	(2,2,-2)
36.47	2.4635	2.4	(1,-2,2)
37.30	2.4107	2.8	(3,0,-2)
38.02	2.3670	6.2	(3,-1,-1)
41.41	2.1807	12.3	(1,-3,2)
41.86	2.1582	12.4	(1,3,-3)
42.17	2.1430	11.2	(3,-1,-2)
42.24	2.1397	1.1	(3,1,-3)
44.14	2.0518	1.2	(0,3,-3)
44.15	2.0511	33.2	(2,-3,1)
44.61	2.0313	30.8	(3,-2,-1)
44.83	2.0218	19.2	(2,3,-3)

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Energy Properties

Formation Energy/atom

-0.69907

eV/atom

Energy/atom

-4.67736

eV/atom

Energy above Hull

0.0732

eV/atom

Uncorrected Energy

-4.3899

eV/atom

Volume/atom

21.09

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.6963

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012520

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.0941

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.474%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3766

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-49.930

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.513

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (3)

aaacbxwn aaaduuvv aaadzbqv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-674493

Reference Citation

The crystal structure and related material properties of In2NiS4 were obtained from the Materials Project database (MP-ID: mp-674493, 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_In2NiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.46027905
_cell_length_b   7.46027905
_cell_length_c   7.46027905
_cell_angle_alpha   120.47959266
_cell_angle_beta   118.72708824
_cell_angle_gamma   90.69503893
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2NiS4
_chemical_formula_sum   'In4 Ni2 S8'
_cell_volume   295.24771332
_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
  In  In0  1  0.61519000  0.86519000  0.75000000  1.0
  In  In1  1  0.00000000  0.50000000  0.50000000  1.0
  In  In2  1  0.50000000  0.50000000  0.00000000  1.0
  In  In3  1  0.38481000  0.13481000  0.25000000  1.0
  Ni  Ni4  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni5  1  0.00000000  0.50000000  0.00000000  1.0
  S  S6  1  0.20388300  0.74828300  0.45560000  1.0
  S  S7  1  0.79268400  0.74828300  0.04440000  1.0
  S  S8  1  0.77444300  0.76621600  0.49177400  1.0
  S  S9  1  0.77444300  0.28266900  0.00822600  1.0
  S  S10  1  0.22555700  0.71733100  0.99177400  1.0
  S  S11  1  0.22555700  0.23378400  0.50822600  1.0
  S  S12  1  0.20731600  0.25171700  0.95560000  1.0
  S  S13  1  0.79611700  0.25171700  0.54440000  1.0

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