material

TiN

ID:

mvc-13876

DOI:

10.17188/1318988

Warnings: [?]
  1. Volume change > 20.0%

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
-1.907 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
We have not yet calculated a detailed bandstructure for this material
  • 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%)

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> 0.001 72.4
Ge (mp-32) <1 1 0> <1 1 0> 0.002 281.5
MgO (mp-1265) <1 1 1> <1 1 1> 0.002 31.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.002 25.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.002 18.1
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.010 271.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.010 281.5
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.011 153.5
PbS (mp-21276) <1 1 0> <1 1 0> 0.017 51.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.017 36.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.018 144.7
KCl (mp-23193) <1 1 0> <1 1 0> 0.022 230.3
KCl (mp-23193) <1 0 0> <1 0 0> 0.023 162.8
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.027 94.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.029 162.8
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.034 125.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.034 125.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.035 281.5
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.038 125.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.039 102.3
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.040 72.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.041 281.5
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.066 217.1
C (mp-48) <0 0 1> <1 0 0> 0.066 126.6
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.079 179.1
Mg (mp-153) <1 1 0> <1 1 0> 0.080 230.3
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.082 344.7
BN (mp-984) <1 0 1> <1 1 1> 0.088 219.4
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.090 344.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.107 204.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.111 144.7
Te2W (mp-22693) <0 0 1> <1 0 0> 0.114 289.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.154 51.2
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.154 72.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.162 307.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.164 162.8
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.169 343.8
CdS (mp-672) <1 0 0> <1 0 0> 0.199 144.7
GaN (mp-804) <1 1 0> <1 1 0> 0.203 230.3
Al (mp-134) <1 1 0> <1 1 0> 0.208 204.7
Al (mp-134) <1 0 0> <1 0 0> 0.215 144.7
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.231 271.4
GaN (mp-804) <0 0 1> <1 1 0> 0.241 179.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.244 162.8
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.260 76.8
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.276 156.7
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.277 282.0
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.286 204.7
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.287 162.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
553 144 144 0 0 0
144 553 144 0 0 0
144 144 553 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
192
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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User remarks:
  • ion_substituition

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)