Nb3NiS6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1173526 · Space group: P6_322 (#182)

Materials Project API

Basic Information

Formula

Nb3NiS6

MP-ID

mp-1173526

Elements

Sites

Density

5.0096

g/cm³

Volume

351.23

Å³

Cell a

5.8195

Cell b

5.8195

Cell c

11.9753

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_322

Point Group

622

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
14.80	5.9876	100.0	(0,0,0,2)
17.60	5.0399	3.3	(1,0,-1,0)
17.60	5.0399	1.7	(1,-1,0,0)
19.11	4.6453	15.3	(1,0,-1,1)
19.11	4.6452	7.6	(1,-1,0,1)
23.07	3.8558	1.8	(1,0,-1,-2)
23.07	3.8558	1.8	(1,0,-1,2)
23.07	3.8558	1.8	(1,-1,0,2)
28.53	3.1292	8.2	(1,0,-1,3)
28.53	3.1292	4.1	(1,-1,0,3)
29.84	2.9938	9.7	(0,0,0,4)
30.73	2.9098	24.9	(1,1,-2,0)
30.73	2.9098	49.7	(2,-1,-1,0)
31.64	2.8275	10.2	(1,1,-2,1)
31.64	2.8275	5.1	(2,-1,-1,-1)
31.64	2.8275	15.3	(2,-1,-1,1)
34.26	2.6171	30.4	(1,1,-2,2)
34.26	2.6171	60.9	(2,-1,-1,2)
34.86	2.5739	1.2	(1,0,-1,4)
36.44	2.4659	2.7	(2,0,-2,1)
38.28	2.3514	7.4	(1,1,-2,3)
38.28	2.3514	14.8	(2,-1,-1,3)
41.76	2.1632	1.1	(1,0,-1,5)
42.42	2.1309	2.1	(2,0,-2,3)

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Energy Properties

Formation Energy/atom

-1.28127

eV/atom

Energy/atom

-7.37211

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.5759

eV/atom

Volume/atom

17.56

Å³

c/a Ratio

2.0578

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.1867

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8979

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4655

J/mol·K

Ω Parameter

0.2480

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.385%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4502

smaller = more stable mixing

VEC

6.100

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.049

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8173

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.592

Family

S-rich Multi-Component

Matrix Element

S · 0.600

Related Tasks

Related computation task IDs (1)

aaagaxvu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1173526

Reference Citation

The crystal structure and related material properties of Nb3NiS6 were obtained from the Materials Project database (MP-ID: mp-1173526, 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_Nb3NiS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81952571
_cell_length_b   5.81952551
_cell_length_c   11.97525096
_cell_angle_alpha   90.00000295
_cell_angle_beta   90.00000088
_cell_angle_gamma   119.99959917
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3NiS6
_chemical_formula_sum   'Nb6 Ni2 S12'
_cell_volume   351.23046372
_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
  Nb  Nb0  1  -0.00000096  -0.00000091  0.00002580  1.0
  Nb  Nb1  1  0.00000098  0.00000103  0.49997408  1.0
  Nb  Nb2  1  0.33333411  0.66666730  0.50297706  1.0
  Nb  Nb3  1  0.66666586  0.33333281  0.00303711  1.0
  Nb  Nb4  1  0.66666731  0.33333421  0.49696439  1.0
  Nb  Nb5  1  0.33333266  0.66666588  0.99702116  1.0
  Ni  Ni6  1  0.33332907  0.66667091  0.25012098  1.0
  Ni  Ni7  1  0.66667090  0.33332910  0.74987875  1.0
  S  S8  1  0.33222369  -0.00167964  0.13075879  1.0
  S  S9  1  0.00167880  0.33390358  0.13075871  1.0
  S  S10  1  0.66777005  0.00168611  0.63068090  1.0
  S  S11  1  -0.00168620  0.33223402  0.86928237  1.0
  S  S12  1  0.66609567  0.66777585  0.13075901  1.0
  S  S13  1  -0.00168509  0.66608389  0.63068082  1.0
  S  S14  1  0.33392031  0.00168539  0.86928242  1.0
  S  S15  1  0.00168308  0.66777969  0.36927820  1.0
  S  S16  1  0.33391698  0.33223062  0.63068112  1.0
  S  S17  1  0.66609645  -0.00168212  0.36927825  1.0
  S  S18  1  0.66776548  0.66607890  0.86928213  1.0
  S  S19  1  0.33222087  0.33390435  0.36927796  1.0

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