Zn(NiS2)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1045454 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Zn(NiS2)2

MP-ID

mp-1045454

Elements

Sites

Density

4.4473

g/cm³

Volume

232.29

Å³

Cell a

6.8512

Cell b

6.8512

Cell c

6.9029

α Angle

60.99

β Angle

60.36

γ Angle

60.50

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
15.58	5.6861	61.0	(0,0,1)
15.68	5.6510	61.9	(0,1,0)
18.26	4.8574	27.6	(0,1,1)
25.52	3.4899	10.9	(0,1,-1)
26.01	3.4255	12.9	(2,1,1)
30.35	2.9449	8.6	(0,1,2)
30.40	2.9403	8.2	(2,0,1)
30.45	2.9352	2.9	(2,1,2)
30.48	2.9331	5.4	(2,1,0)
30.51	2.9302	3.4	(0,2,1)
30.63	2.9184	5.3	(2,2,1)
31.47	2.8431	8.7	(0,0,2)
31.67	2.8255	8.1	(0,2,0)
31.87	2.8081	7.6	(2,0,0)
32.07	2.7908	7.1	(2,2,2)
36.66	2.4516	100.0	(2,0,2)
36.87	2.4377	98.2	(2,2,0)
37.01	2.4287	98.2	(0,2,2)
39.90	2.2593	1.7	(0,2,-1)
40.69	2.2176	1.6	(2,3,2)
41.25	2.1888	3.2	(2,-1,1)
41.25	2.1886	4.2	(2,1,3)
41.28	2.1869	3.9	(2,1,-1)
41.60	2.1707	3.2	(2,3,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.56288

eV/atom

Energy/atom

-4.75854

eV/atom

Energy above Hull

0.1970

eV/atom

Uncorrected Energy

-4.4711

eV/atom

Volume/atom

16.59

Å³

c/a Ratio

1.0075

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0041

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

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

0.1748

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.959%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3830

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.039

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachmom aaadbmua aaadunml

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045454

Reference Citation

The crystal structure and related material properties of Zn(NiS2)2 were obtained from the Materials Project database (MP-ID: mp-1045454, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Zn(NiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85122400
_cell_length_b   6.85117847
_cell_length_c   6.90286186
_cell_angle_alpha   60.99298720
_cell_angle_beta   60.36166959
_cell_angle_gamma   60.49539442
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(NiS2)2
_chemical_formula_sum   'Zn2 Ni4 S8'
_cell_volume   232.28715408
_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
  Zn  Zn0  1  0.00000000  0.00000000  0.00000000  1.0
  Zn  Zn1  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni2  1  0.00000000  0.50000000  0.00000000  1.0
  Ni  Ni3  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni4  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni5  1  0.50000000  0.50000000  0.50000000  1.0
  S  S6  1  0.24907100  0.71809500  0.78756700  1.0
  S  S7  1  0.24363600  0.28215700  0.75167200  1.0
  S  S8  1  0.26374200  0.26818500  0.20527700  1.0
  S  S9  1  0.29226500  0.73277700  0.23961200  1.0
  S  S10  1  0.73625800  0.73181500  0.79472300  1.0
  S  S11  1  0.75636400  0.71784300  0.24832800  1.0
  S  S12  1  0.70773500  0.26722300  0.76038800  1.0
  S  S13  1  0.75092900  0.28190500  0.21243300  1.0

Get direct link