Ti3N

Traditional Materials TRA

MP-ID: mp-980941 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ti3N

MP-ID

mp-980941

Elements

Sites

Density

5.1798

g/cm³

Volume

50.53

Å³

Cell a

3.6969

Cell b

3.6969

Cell c

3.6969

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 10)

2θ	d (Å)	I	hkl
24.07	3.6969	16.6	(1,0,0)
34.30	2.6141	13.4	(1,1,0)
42.35	2.1344	100.0	(1,1,1)
49.30	1.8485	45.7	(2,0,0)
55.59	1.6533	6.6	(2,1,0)
61.43	1.5093	4.9	(2,1,1)
72.29	1.3071	25.3	(2,2,0)
77.45	1.2323	3.0	(2,2,1)
82.51	1.1691	2.0	(3,1,0)
87.52	1.1147	29.4	(3,1,1)

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Energy Properties

Formation Energy/atom

0.25359

eV/atom

Energy/atom

-11.73191

eV/atom

Energy above Hull

1.3443

eV/atom

Uncorrected Energy

-7.6495

eV/atom

Volume/atom

12.63

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0663

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001310

μB/Å³

Elastic Properties

K_VRH

122.949

GPa

G_VRH

70.473

GPa

Young's Modulus E

177.504

GPa

Poisson Ratio ν

0.259

Pugh Ratio K/G

1.745

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-4.972

Lame λ

75.967

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.250

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.731

Family

Ti-based Alloy

Matrix Element

Ti · 0.750

Related Tasks

Related computation task IDs (5)

aaadobbp aaadwkif aaadyedg aaaesefg aaafczcw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-980941

Reference Citation

The crystal structure and related material properties of Ti3N were obtained from the Materials Project database (MP-ID: mp-980941, 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_Ti3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69690600
_cell_length_b   3.69690600
_cell_length_c   3.69690600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3N
_chemical_formula_sum   'Ti3 N1'
_cell_volume   50.52603565
_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
  Ti  Ti0  1  0.50000000  0.00000000  0.50000000  1.0
  Ti  Ti1  1  0.00000000  0.50000000  0.50000000  1.0
  Ti  Ti2  1  0.50000000  0.50000000  0.00000000  1.0
  N  N3  1  0.00000000  0.00000000  0.00000000  1.0

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