NbN

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1009471 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

NbN

MP-ID

mp-1009471

Elements

Sites

Density

8.4506

g/cm³

Volume

21.01

Å³

Cell a

2.7593

Cell b

2.7593

Cell c

2.7593

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 6)

2θ	d (Å)	I	hkl
32.45	2.7593	80.7	(1,0,0)
46.55	1.9511	100.0	(1,1,0)
57.88	1.5931	21.3	(1,1,1)
67.94	1.3797	15.0	(2,0,0)
77.33	1.2340	27.4	(2,1,0)
86.37	1.1265	30.8	(2,1,1)

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Energy Properties

Formation Energy/atom

-0.60642

eV/atom

Energy/atom

-17.53783

eV/atom

Energy above Hull

0.6404

eV/atom

Uncorrected Energy

-9.6462

eV/atom

Volume/atom

10.50

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

299.401

GPa

G_VRH

199.167

GPa

Young's Modulus E

489.058

GPa

Poisson Ratio ν

0.228

Pugh Ratio K/G

1.503

Vickers Hardness Est.

24.475

GPa

Ductility

Ductile

Anisotropy

2.536

Lame λ

166.623

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 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

0.634

Family

Binary Alloy

Matrix Element

Nb · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.5360

Homogeneous Poisson ν

0.2280

Debye Temperature

730.6

Sound Velocity

5,375.9

m/s

Homogeneity

0.2280

Related Tasks

Related computation task IDs (5)

aaacihqh aaaddjxk aaadtgno aaaetndl aaafigje

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1009471

Reference Citation

The crystal structure and related material properties of NbN were obtained from the Materials Project database (MP-ID: mp-1009471, 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_NbN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75929000
_cell_length_b   2.75929000
_cell_length_c   2.75929000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbN
_chemical_formula_sum   'Nb1 N1'
_cell_volume   21.00835469
_cell_formula_units_Z   1
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
  Nb  Nb0  1  0.00000000  0.00000000  0.00000000  1.0
  N  N1  1  0.50000000  0.50000000  0.50000000  1.0

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