Basic Information
Formula
TiN
MP-ID
mp-998908
Elements
2
Sites
2
Density
4.2156
g/cm³
Volume
24.37
ų
Cell a
3.2544
Å
Cell b
3.2544
Å
Cell c
3.2544
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 6)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 33.73 | 2.6572 | 100.0 | (1,1,1) |
| 39.15 | 2.3012 | 23.3 | (1,1,0) |
| 56.56 | 1.6272 | 42.0 | (2,1,1) |
| 67.50 | 1.3877 | 31.8 | (2,2,1) |
| 70.94 | 1.3286 | 5.2 | (2,2,2) |
| 84.14 | 1.1506 | 5.8 | (2,2,0) |
Energy Properties
Formation Energy/atom
-1.64079
eV/atom
Energy/atom
-12.67405
eV/atom
Energy above Hull
0.3019
eV/atom
Uncorrected Energy
-9.5306
eV/atom
Volume/atom
12.19
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
0.0008
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
KVRH
201.627
GPa
GVRH
80.583
GPa
Young's Modulus E
213.329
GPa
Poisson Ratio ν
0.324
Pugh Ratio K/G
2.502
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.089
Lame λ
147.905
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-998908
Reference Citation
The crystal structure and related material properties of TiN were obtained from the Materials Project database (MP-ID: mp-998908, 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 3.25440663
_cell_length_b 3.25440663
_cell_length_c 3.25440663
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiN
_chemical_formula_sum 'Ti1 N1'
_cell_volume 24.37252093
_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 0.25000000 0.25000000 0.25000000 1.0
