NiN

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-973933 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

NiN

MP-ID

mp-973933

Elements

Sites

Density

5.9753

g/cm³

Volume

40.41

Å³

Cell a

3.0335

Cell b

3.0335

Cell c

5.0705

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

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
34.13	2.6271	45.2	(1,0,-1,0)
35.41	2.5352	38.1	(0,0,0,2)
38.60	2.3326	100.0	(1,0,-1,1)
50.00	1.8243	20.2	(1,0,-1,2)
61.10	1.5167	9.4	(1,1,-2,0)
61.10	1.5167	18.7	(2,-1,-1,0)
65.69	1.4214	31.0	(1,0,-1,3)
71.88	1.3135	2.7	(2,0,-2,0)
71.88	1.3135	1.4	(2,-2,0,0)
72.64	1.3016	23.9	(2,-1,-1,2)
74.64	1.2716	8.8	(2,0,-2,1)
74.64	1.2716	4.4	(2,-2,0,1)
74.91	1.2676	2.6	(0,0,0,4)
82.75	1.1663	2.7	(2,0,-2,2)
82.75	1.1663	1.4	(2,-2,0,2)
84.95	1.1417	2.8	(1,0,-1,4)

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Energy Properties

Formation Energy/atom

0.31253

eV/atom

Energy/atom

-10.24270

eV/atom

Energy above Hull

0.3125

eV/atom

Uncorrected Energy

-6.6050

eV/atom

Volume/atom

10.10

Å³

c/a Ratio

1.6715

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0151

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000370

μB/Å³

Elastic Properties

K_VRH

210.715

GPa

G_VRH

32.427

GPa

Young's Modulus E

92.534

GPa

Poisson Ratio ν

0.427

Pugh Ratio K/G

6.498

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.421

Lame λ

189.097

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.500

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.589

Family

Ni-based Alloy

Matrix Element

Ni · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4210

Homogeneous Poisson ν

0.4270

Debye Temperature

364.4

Sound Velocity

2,646.7

m/s

Homogeneity

0.4270

Related Tasks

Related computation task IDs (5)

aaadnqhc aaadwlbv aaadyarb aaaetqer aaafxchd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973933

Reference Citation

The crystal structure and related material properties of NiN were obtained from the Materials Project database (MP-ID: mp-973933, 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_NiN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03346770
_cell_length_b   3.03346770
_cell_length_c   5.07046300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999340
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiN
_chemical_formula_sum   'Ni2 N2'
_cell_volume   40.40703909
_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  0.66666700  0.33333300  0.87304600  1.0
  Ni  Ni1  1  0.33333300  0.66666700  0.37304600  1.0
  N  N2  1  0.66666700  0.33333300  0.50195600  1.0
  N  N3  1  0.33333300  0.66666700  0.00195600  1.0

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