Ti3N

Traditional Materials TRA

MP-ID: mp-980940 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ti3N

MP-ID

mp-980940

Elements

Sites

Density

4.9641

g/cm³

Volume

52.72

Å³

Cell a

4.9831

Cell b

4.9831

Cell c

4.9831

α Angle

139.01

β Angle

139.01

γ Angle

59.37

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

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
20.52	4.3292	8.1	(1,1,-1)
27.56	3.2367	15.6	(1,0,0)
36.41	2.4676	3.8	(0,0,1)
40.56	2.2241	5.6	(2,1,-1)
41.73	2.1646	25.8	(2,2,-2)
42.15	2.1438	100.0	(1,1,0)
52.44	1.7449	24.4	(1,-1,1)
56.56	1.6273	2.1	(2,2,-1)
56.90	1.6184	2.0	(2,0,0)
59.60	1.5512	1.8	(3,2,-2)
60.26	1.5359	3.4	(1,0,1)
68.33	1.3728	2.3	(2,1,0)
69.15	1.3585	19.2	(3,1,-1)
76.47	1.2457	14.0	(3,3,-2)
77.34	1.2338	6.7	(0,0,2)
83.36	1.1593	1.3	(3,2,-1)

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Energy Properties

Formation Energy/atom

0.24481

eV/atom

Energy/atom

-11.74069

eV/atom

Energy above Hull

1.3355

eV/atom

Uncorrected Energy

-7.6583

eV/atom

Volume/atom

13.18

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8114

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015390

μB/Å³

Elastic Properties

K_VRH

141.495

GPa

G_VRH

-296.085

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-0.478

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

160.923

Lame λ

338.885

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)

aaadaxbv aaadnwzc aaadwmaa aaaetiqb aaafcxcq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-980940

Reference Citation

The crystal structure and related material properties of Ti3N were obtained from the Materials Project database (MP-ID: mp-980940, 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   4.98308210
_cell_length_b   4.98308210
_cell_length_c   4.98308210
_cell_angle_alpha   139.00646009
_cell_angle_beta   139.00646009
_cell_angle_gamma   59.36500174
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3N
_chemical_formula_sum   'Ti3 N1'
_cell_volume   52.72115838
_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  0.75000000  0.25000000  0.50000000  1.0
  Ti  Ti1  1  0.25000000  0.75000000  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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