Nd3AlNiS7

High-Entropy Materials HEA

MP-ID: mp-975614 · Space group: P6_3 (#173)

Materials Project API

Basic Information

Formula

Nd3AlNiS7

MP-ID

mp-975614

Elements

Sites

Density

4.7170

g/cm³

Volume

523.02

Å³

Cell a

10.0149

Cell b

10.0149

Cell c

6.0214

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3

Point Group

Crystal System

Hexagonal

Bravais Lattice

Stability

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
10.20	8.6732	19.8	(1,0,-1,0)
17.93	4.9462	43.4	(1,0,-1,1)
20.48	4.3366	10.3	(2,0,-2,0)
23.10	3.8501	32.8	(2,-1,-1,1)
25.31	3.5190	100.0	(2,0,-2,1)
27.20	3.2781	41.4	(3,-1,-2,0)
29.67	3.0107	17.7	(0,0,0,2)
31.06	2.8791	11.8	(3,-1,-2,1)
31.45	2.8442	1.8	(1,0,-1,2)
34.41	2.6062	38.6	(3,0,-3,1)
34.77	2.5802	26.4	(2,-1,-1,2)
35.87	2.5037	12.0	(2,2,-4,0)
35.87	2.5037	23.9	(4,-2,-2,0)
36.33	2.4731	47.6	(2,0,-2,2)
37.38	2.4055	25.3	(4,-1,-3,0)
40.38	2.2338	45.1	(4,-1,-3,1)
40.69	2.2174	31.5	(3,-1,-2,2)
41.65	2.1683	3.5	(4,0,-4,0)
43.39	2.0853	7.4	(3,0,-3,2)
44.41	2.0401	8.6	(4,0,-4,1)
45.59	1.9898	3.3	(5,-2,-3,0)
46.44	1.9555	4.8	(1,0,-1,3)
47.22	1.9250	2.3	(2,2,-4,2)
47.22	1.9250	4.7	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

-1.84546

eV/atom

Energy/atom

-6.24478

eV/atom

Energy above Hull

0.0340

eV/atom

Uncorrected Energy

-5.9514

eV/atom

Volume/atom

21.79

Å³

c/a Ratio

0.6012

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007650

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.583

Element Family

Metalloid-Nonmetal

Solute Fraction

0.417

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0751

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9387

J/mol·K

Ω Parameter

0.0806

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.902%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6225

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-85.652

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7755

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnvxu aaadwgfj aaaeftin aaaeticb aaafxfea

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975614

Reference Citation

The crystal structure and related material properties of Nd3AlNiS7 were obtained from the Materials Project database (MP-ID: mp-975614, 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_Nd3AlNiS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.01488763
_cell_length_b   10.01488763
_cell_length_c   6.02138600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999757
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3AlNiS7
_chemical_formula_sum   'Nd6 Al2 Ni2 S14'
_cell_volume   523.02117558
_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
  Nd  Nd0  1  0.14043900  0.37222200  0.22912000  1.0
  Nd  Nd1  1  0.85956100  0.62777800  0.72912000  1.0
  Nd  Nd2  1  0.62777800  0.76821700  0.22912000  1.0
  Nd  Nd3  1  0.23178300  0.85956100  0.22912000  1.0
  Nd  Nd4  1  0.76821700  0.14043900  0.72912000  1.0
  Nd  Nd5  1  0.37222200  0.23178300  0.72912000  1.0
  Al  Al6  1  0.33333300  0.66666700  0.65211100  1.0
  Al  Al7  1  0.66666700  0.33333300  0.15211100  1.0
  Ni  Ni8  1  0.00000000  0.00000000  0.00415300  1.0
  Ni  Ni9  1  0.00000000  0.00000000  0.50415300  1.0
  S  S10  1  0.33333300  0.66666700  0.02128600  1.0
  S  S11  1  0.66666700  0.33333300  0.52128600  1.0
  S  S12  1  0.42000100  0.51757700  0.50354100  1.0
  S  S13  1  0.57999900  0.48242300  0.00354100  1.0
  S  S14  1  0.48242300  0.90242400  0.50354100  1.0
  S  S15  1  0.09757600  0.57999900  0.50354100  1.0
  S  S16  1  0.90242400  0.42000100  0.00354100  1.0
  S  S17  1  0.51757700  0.09757600  0.00354100  1.0
  S  S18  1  0.08702600  0.22771700  0.76880900  1.0
  S  S19  1  0.91297400  0.77228300  0.26880900  1.0
  S  S20  1  0.77228300  0.85930900  0.76880900  1.0
  S  S21  1  0.14069100  0.91297400  0.76880900  1.0
  S  S22  1  0.85930900  0.08702600  0.26880900  1.0
  S  S23  1  0.22771700  0.14069100  0.26880900  1.0

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