Ni3S4

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1050 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Ni3S4

MP-ID

mp-1050

Elements

Sites

Density

4.8874

g/cm³

Volume

206.81

Å³

Cell a

6.6378

Cell b

6.6378

Cell c

6.6378

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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
16.36	5.4198	14.5	(0,0,1)
16.36	5.4198	7.2	(0,1,0)
16.36	5.4198	7.2	(1,0,0)
26.86	3.3189	10.6	(1,1,2)
26.86	3.3189	42.3	(1,0,-1)
26.86	3.3189	10.6	(1,-1,0)
31.61	2.8304	72.1	(1,0,2)
31.61	2.8304	54.1	(1,1,-1)
31.61	2.8304	90.1	(1,-1,1)
38.35	2.3468	100.0	(2,2,0)
47.45	1.9162	3.9	(1,0,3)
47.45	1.9162	3.9	(3,2,3)
47.45	1.9162	3.9	(1,1,-2)
47.45	1.9162	1.9	(1,3,0)
47.45	1.9162	3.9	(1,-2,1)
47.45	1.9162	5.8	(3,1,0)
50.52	1.8066	5.3	(0,0,3)
50.52	1.8066	28.0	(2,0,3)
50.52	1.8066	21.0	(2,3,0)
50.52	1.8066	14.0	(2,-1,2)
50.52	1.8066	23.6	(3,2,0)
50.52	1.8066	2.7	(3,0,0)
55.36	1.6595	29.1	(2,2,4)
55.36	1.6595	58.2	(0,2,-2)

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Energy Properties

Formation Energy/atom

-0.65852

eV/atom

Energy/atom

-5.49995

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.1896

eV/atom

Volume/atom

14.77

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

119.054

GPa

G_VRH

45.039

GPa

Young's Modulus E

119.986

GPa

Poisson Ratio ν

0.332

Pugh Ratio K/G

2.643

Vickers Hardness Est.

2.949

GPa

Ductility

Brittle

Anisotropy

0.001

Lame λ

89.028

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.571

Element Family

N/A

Solute Fraction

0.429

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.653

Family

Binary Alloy

Matrix Element

S · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0010

Homogeneous Poisson ν

0.3320

Debye Temperature

413.0

Sound Velocity

3,404.9

m/s

Homogeneity

0.3320

Related Tasks

Related computation task IDs (5)

aaadnbvx aaadsxmd aaaemrta aaaetxcu aaafimzz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1050

Reference Citation

The crystal structure and related material properties of Ni3S4 were obtained from the Materials Project database (MP-ID: mp-1050, 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_Ni3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63782162
_cell_length_b   6.63782345
_cell_length_c   6.63782680
_cell_angle_alpha   59.99998333
_cell_angle_beta   59.99997417
_cell_angle_gamma   59.99996049
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3S4
_chemical_formula_sum   'Ni6 S8'
_cell_volume   206.80542334
_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  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni1  1  -0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni2  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni3  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni4  1  0.12500000  0.12500000  0.12500000  1.0
  Ni  Ni5  1  0.87500000  0.87500000  0.87500000  1.0
  S  S6  1  0.74177391  0.74177391  0.74177291  1.0
  S  S7  1  0.25822609  0.25822609  0.72532273  1.0
  S  S8  1  0.25822609  0.72532273  0.25822709  1.0
  S  S9  1  0.72532273  0.25822609  0.25822709  1.0
  S  S10  1  0.74177391  0.27467727  0.74177291  1.0
  S  S11  1  0.27467727  0.74177391  0.74177291  1.0
  S  S12  1  0.25822609  0.25822609  0.25822709  1.0
  S  S13  1  0.74177391  0.74177391  0.27467727  1.0

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