Al(NiS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045491 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

Al(NiS2)2

MP-ID

mp-1045491

Elements

Sites

Density

4.0218

g/cm³

Volume

225.13

Å³

Cell a

6.8044

Cell b

6.8044

Cell c

6.8044

α Angle

119.80

β Angle

118.74

γ Angle

91.27

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
15.82	5.6037	67.4	(1,0,0)
15.98	5.5457	13.0	(0,1,0)
18.65	4.7580	2.9	(1,1,-1)
26.12	3.4122	1.2	(1,-1,-1)
30.41	2.9396	6.6	(1,0,1)
30.68	2.9144	12.8	(0,1,1)
31.00	2.8845	10.2	(2,1,-1)
31.09	2.8765	2.7	(1,2,-1)
31.94	2.8018	1.5	(2,0,0)
32.28	2.7729	1.1	(0,2,0)
36.96	2.4318	100.0	(0,0,2)
37.82	2.3790	47.9	(2,2,-2)
40.15	2.2458	1.2	(2,-1,1)
40.76	2.2137	2.8	(2,1,0)
40.78	2.2125	1.6	(1,-2,-1)
40.97	2.2028	4.3	(1,2,0)
41.71	2.1654	1.6	(1,1,1)
48.53	1.8760	10.7	(1,0,2)
48.83	1.8650	1.3	(0,1,2)
49.68	1.8353	3.7	(3,2,-2)
52.82	1.7333	15.2	(2,-2,2)
53.73	1.7061	16.0	(2,-2,-2)
53.92	1.7006	61.3	(2,2,0)
56.14	1.6385	5.7	(2,1,1)

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Energy Properties

Formation Energy/atom

-0.71308

eV/atom

Energy/atom

-5.26385

eV/atom

Energy above Hull

0.1907

eV/atom

Uncorrected Energy

-9.5681

eV/atom

Volume/atom

16.08

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9549

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022010

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

0.1813

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.852%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3921

smaller = more stable mixing

VEC

6.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.207

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.435

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (3)

aaachmqd aaadvjfa aaagizfl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045491

Reference Citation

The crystal structure and related material properties of Al(NiS2)2 were obtained from the Materials Project database (MP-ID: mp-1045491, 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_Al(NiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.80435457
_cell_length_b   6.80435457
_cell_length_c   6.80435457
_cell_angle_alpha   119.80476630
_cell_angle_beta   118.74219182
_cell_angle_gamma   91.26545541
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al(NiS2)2
_chemical_formula_sum   'Al2 Ni4 S8'
_cell_volume   225.12767661
_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
  Al  Al0  1  0.50000000  -0.00000000  0.50000000  1.0
  Al  Al1  1  -0.00000000  -0.00000000  0.00000000  1.0
  Ni  Ni2  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni3  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni4  1  0.50000000  -0.00000000  0.00000000  1.0
  Ni  Ni5  1  -0.00000000  0.50000000  0.50000000  1.0
  S  S6  1  0.72242733  0.25030453  0.47212280  1.0
  S  S7  1  0.74528872  0.74791222  0.50262350  1.0
  S  S8  1  0.27818174  0.25030453  0.02787720  1.0
  S  S9  1  0.25471128  0.75733477  0.00262350  1.0
  S  S10  1  0.72181826  0.74969547  0.97212280  1.0
  S  S11  1  0.25471128  0.25208778  0.49737650  1.0
  S  S12  1  0.74528872  0.24266523  0.99737650  1.0
  S  S13  1  0.27757267  0.74969547  0.52787720  1.0

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