Basic Information
Formula
TiN
MP-ID
mp-998903
Elements
2
Sites
2
Density
5.5884
g/cm³
Volume
18.39
ų
Cell a
2.6393
Å
Cell b
2.6393
Å
Cell c
2.6393
Å
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
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 5)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 33.97 | 2.6393 | 49.0 | (1,0,0) |
| 48.80 | 1.8663 | 100.0 | (1,1,0) |
| 60.78 | 1.5238 | 11.9 | (1,1,1) |
| 71.49 | 1.3197 | 13.4 | (2,0,0) |
| 81.56 | 1.1803 | 15.0 | (2,1,0) |
Energy Properties
Formation Energy/atom
-1.05240
eV/atom
Energy/atom
-12.08565
eV/atom
Energy above Hull
0.8903
eV/atom
Uncorrected Energy
-8.9422
eV/atom
Volume/atom
9.19
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0853
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.004640
μB/ų
Elastic Properties
KVRH
258.929
GPa
GVRH
68.670
GPa
Young's Modulus E
189.277
GPa
Poisson Ratio ν
0.378
Pugh Ratio K/G
3.771
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
11.616
Lame λ
213.149
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.634
Family
Ti-based Alloy
Matrix Element
Ti · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998903
Reference Citation
The crystal structure and related material properties of TiN were obtained from the Materials Project database (MP-ID: mp-998903, 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_TiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.63930400
_cell_length_b 2.63930400
_cell_length_c 2.63930400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiN
_chemical_formula_sum 'Ti1 N1'
_cell_volume 18.38519531
_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 0.00000000 0.00000000 0.00000000 1.0
N N1 1 0.50000000 0.50000000 0.50000000 1.0
