Ni3S

Traditional Materials TRA

MP-ID: mp-976881 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ni3S

MP-ID

mp-976881

Elements

Sites

Density

7.6840

g/cm³

Volume

89.96

Å³

Cell a

5.0859

Cell b

5.0859

Cell c

4.0159

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 16)

2θ	d (Å)	I	hkl
20.16	4.4045	4.1	(1,0,-1,0)
30.11	2.9676	10.6	(1,0,-1,1)
35.29	2.5430	1.6	(1,1,-2,0)
35.29	2.5430	3.2	(2,-1,-1,0)
40.98	2.2023	38.2	(2,0,-2,0)
45.15	2.0080	37.9	(0,0,0,2)
47.06	1.9310	100.0	(2,0,-2,1)
47.06	1.9310	50.0	(2,-2,0,1)
58.58	1.5759	2.2	(2,-1,-1,2)
60.17	1.5379	1.9	(3,-1,-2,1)
62.61	1.4838	19.9	(2,0,-2,2)
74.65	1.2715	7.6	(2,2,-4,0)
74.65	1.2715	15.2	(4,-2,-2,0)
84.74	1.1439	24.3	(2,0,-2,3)
88.87	1.1011	2.4	(4,0,-4,0)
88.87	1.1011	1.2	(4,-4,0,0)

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Energy Properties

Formation Energy/atom

0.01358

eV/atom

Energy/atom

-5.35587

eV/atom

Energy above Hull

0.3707

eV/atom

Uncorrected Energy

-5.2301

eV/atom

Volume/atom

11.25

Å³

c/a Ratio

0.7896

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9563

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032860

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.606

Family

Ni-based Alloy

Matrix Element

Ni · 0.750

Related Tasks

Related computation task IDs (5)

aaadonuc aaadvwhd aaadxjot aaaeqmck aaafbihn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976881

Reference Citation

The crystal structure and related material properties of Ni3S were obtained from the Materials Project database (MP-ID: mp-976881, 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_Ni3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08592726
_cell_length_b   5.08592726
_cell_length_c   4.01591700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999043
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3S
_chemical_formula_sum   'Ni6 S2'
_cell_volume   89.96129358
_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  0.16685800  0.33371600  0.25000000  1.0
  Ni  Ni1  1  0.66628400  0.83314200  0.25000000  1.0
  Ni  Ni2  1  0.16685800  0.83314200  0.25000000  1.0
  Ni  Ni3  1  0.83314200  0.66628400  0.75000000  1.0
  Ni  Ni4  1  0.33371600  0.16685800  0.75000000  1.0
  Ni  Ni5  1  0.83314200  0.16685800  0.75000000  1.0
  S  S6  1  0.33333300  0.66666700  0.75000000  1.0
  S  S7  1  0.66666700  0.33333300  0.25000000  1.0

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