NiS2

Traditional Materials TRA

MP-ID: mp-849079 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NiS2

MP-ID

mp-849079

Elements

Sites

Density

3.8154

g/cm³

Volume

106.91

Å³

Cell a

3.5163

Cell b

3.5163

Cell c

9.9846

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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 21)

2θ	d (Å)	I	hkl
17.77	4.9923	100.0	(0,0,0,2)
29.33	3.0452	58.4	(1,0,-1,0)
30.70	2.9127	2.9	(1,0,-1,1)
34.50	2.5997	27.2	(1,0,-1,2)
40.14	2.2467	72.6	(1,0,-1,3)
52.02	1.7581	41.1	(2,-1,-1,0)
54.99	1.6699	50.1	(1,0,-1,5)
55.41	1.6583	25.4	(2,-1,-1,2)
60.84	1.5226	6.2	(2,0,-2,0)
63.92	1.4564	1.3	(2,-2,0,2)
63.92	1.4564	2.7	(2,0,-2,2)
67.67	1.3846	13.8	(2,0,-2,3)
73.29	1.2917	5.1	(1,0,-1,7)
76.29	1.2481	2.8	(0,0,0,8)
79.09	1.2108	5.5	(2,-2,0,5)
79.09	1.2108	11.0	(2,0,-2,5)
83.76	1.1549	3.2	(1,0,-1,8)
84.10	1.1510	3.2	(3,-1,-2,0)
84.10	1.1510	1.6	(2,1,-3,0)
86.85	1.1216	2.2	(3,-1,-2,2)
86.85	1.1216	1.1	(2,1,-3,2)

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Energy Properties

Formation Energy/atom

-0.39965

eV/atom

Energy/atom

-5.08463

eV/atom

Energy above Hull

0.1919

eV/atom

Uncorrected Energy

-4.7493

eV/atom

Volume/atom

17.82

Å³

c/a Ratio

2.8396

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0047

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.575

Family

Binary Alloy

Matrix Element

S · 0.667

Related Tasks

Related computation task IDs (5)

aaadbzbp aaadoosc aaadwbxj aaaepqex aaafblth

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849079

Reference Citation

The crystal structure and related material properties of NiS2 were obtained from the Materials Project database (MP-ID: mp-849079, 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_NiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51625821
_cell_length_b   3.51625821
_cell_length_c   9.98463300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000400
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiS2
_chemical_formula_sum   'Ni2 S4'
_cell_volume   106.91145489
_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
  Ni  Ni0  1  0.33333300  0.66666700  0.25000000  1.0
  Ni  Ni1  1  0.66666700  0.33333300  0.75000000  1.0
  S  S2  1  0.66666700  0.33333300  0.14266300  1.0
  S  S3  1  0.66666700  0.33333300  0.35733700  1.0
  S  S4  1  0.33333300  0.66666700  0.64266300  1.0
  S  S5  1  0.33333300  0.66666700  0.85733700  1.0

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