material

TiN

ID:

mp-492

DOI:

10.17188/1208488

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Titanium(III) nitride Titanium nitride (1/1) Osbornite Titanium nitride - B1 High pressure experimental phase Titanium nitride

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.908 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
5.34 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Fm3m [225]
Hall
-F 4 2 3
Point Group
4/mmm
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.000 94.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.002 72.3
Ge (mp-32) <1 1 0> <1 1 0> 0.003 281.4
MgO (mp-1265) <1 1 1> <1 1 1> 0.003 31.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.003 25.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.003 18.1
GaAs (mp-2534) <1 1 0> <1 1 0> 0.008 281.4
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.009 153.5
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.012 271.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.014 51.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.014 36.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.015 144.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.025 162.8
KCl (mp-23193) <1 1 0> <1 1 0> 0.026 230.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.027 162.8
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.030 125.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.030 125.3
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.031 94.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.031 281.4
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.043 125.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.043 102.3
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.045 72.3
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.046 281.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.061 217.0
C (mp-48) <0 0 1> <1 0 0> 0.066 126.6
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.074 179.0
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.079 344.6
Mg (mp-153) <1 1 0> <1 1 0> 0.084 230.2
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.090 344.6
BN (mp-984) <1 0 1> <1 1 1> 0.095 219.3
Te2W (mp-22693) <0 0 1> <1 0 0> 0.111 289.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.115 204.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.119 144.7
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.146 51.2
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.147 72.3
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.164 343.6
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.172 307.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.174 162.8
CdS (mp-672) <1 0 0> <1 0 0> 0.195 144.7
GaN (mp-804) <1 1 0> <1 1 0> 0.214 230.2
Al (mp-134) <1 1 0> <1 1 0> 0.219 204.6
Al (mp-134) <1 0 0> <1 0 0> 0.227 144.7
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.241 271.3
GaN (mp-804) <0 0 1> <1 1 0> 0.242 179.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.257 162.8
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.269 281.9
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.271 76.7
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.275 156.6
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.278 204.6
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.282 162.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
554 144 144 0 0 0
144 554 144 0 0 0
144 144 554 0 0 0
0 0 0 159 0 0
0 0 0 0 159 0
0 0 0 0 0 159
Compliance Tensor Sij (10-12Pa-1)
2 -0.4 -0.4 0 0 0
-0.4 2 -0.4 0 0 0
-0.4 -0.4 2 0 0 0
0 0 0 6.3 0 0
0 0 0 0 6.3 0
0 0 0 0 0 6.3
Shear Modulus GV
177 GPa
Bulk Modulus KV
281 GPa
Shear Modulus GR
174 GPa
Bulk Modulus KR
281 GPa
Shear Modulus GVRH
176 GPa
Bulk Modulus KVRH
281 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
U2PS (mp-37297) 0.0097 0.000 3
LiSmSe2 (mp-35388) 0.0099 0.000 3
LiNdS2 (mp-36791) 0.0120 0.020 3
LiNdSe2 (mp-37605) 0.0066 0.008 3
GaCuSe2 (mp-38505) 0.0092 0.236 3
Mg30NiCO32 (mp-1098942) 0.1244 0.134 4
LiNi5O5F (mp-765891) 0.0944 0.062 4
LiNi3O3F (mp-765309) 0.0989 0.042 4
Mg30NiCO32 (mp-1098940) 0.1238 0.134 4
Mg30FeBO32 (mp-1037420) 0.1251 0.118 4
ZrZn (mp-614444) 0.0099 0.432 2
NdO (mp-754545) 0.0100 0.080 2
GdBi (mp-614481) 0.0067 0.000 2
CrO (mp-19091) 0.0100 0.335 2
NiO (mp-19009) 0.0100 0.000 2
Se (mp-7755) 0.1698 0.180 1
K (mp-998881) 0.1671 0.116 1
Te (mp-10654) 0.0679 0.044 1
U (mp-1056699) 0.1707 0.200 1
S (mp-10869) 0.1694 0.622 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

The substrate material was YT14 hard alloy cutter with the chemical compositions as follows (mass%): WC 78, TiC 14, Co 8, polished by the sandpapers 80#, 120#, 200#, 600#, 800# and metallographic san [...]
The radial distribution functions (g(r)) and number of neighbors (n(r)) of AlN in H2 calculated by use of the AlN/TiN(001) superlattice with 11 MLs in H2 and a free surface. Interatomic separation, [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition TiN.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ti_pv N
Final Energy/Atom
-9.8327 eV
Corrected Energy
-39.3306 eV
-39.3306 eV = -39.3306 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 26947
  • 192040
  • 181787
  • 644778
  • 64905
  • 64909
  • 183415
  • 236802
  • 105128
  • 184916
  • 644774
  • 644770
  • 644780
  • 644768
  • 644783
  • 186008
  • 152807
  • 187188
  • 644777
  • 644772
  • 644781
  • 64904
  • 656836
  • 604220
  • 236801
  • 644769
  • 644775
  • 644776
  • 186382
  • 658338
  • 601248
  • 644779
  • 64908
  • 64907
Submitted by
User remarks:
  • High pressure experimental phase
  • Titanium(III) nitride
  • Osbornite

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)