material

Ti2N

ID:

mp-8282

DOI:

10.17188/1308014


Tags: Titanium nitride (2/1)

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
Unknown
Formation Energy / Atom
-1.444 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
4.88 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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
Ni (mp-23) <1 0 0> <0 0 1> 0.000 24.6
GaN (mp-804) <0 0 1> <1 1 0> 0.001 170.3
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.008 196.8
CsI (mp-614603) <1 0 0> <0 0 1> 0.017 123.0
GaN (mp-804) <1 1 0> <1 1 0> 0.031 234.2
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.037 123.0
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.039 170.3
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.039 221.4
InSb (mp-20012) <1 0 0> <0 0 1> 0.040 221.4
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.040 270.9
Ni (mp-23) <1 1 0> <1 0 1> 0.042 86.5
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.052 301.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.054 196.8
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.055 301.0
CdTe (mp-406) <1 0 0> <0 0 1> 0.057 221.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.061 123.0
GaP (mp-2490) <1 1 0> <1 0 0> 0.064 301.0
C (mp-48) <0 0 1> <1 0 0> 0.064 105.4
GaSe (mp-1943) <1 0 1> <1 1 0> 0.079 276.7
GaAs (mp-2534) <1 1 1> <1 1 0> 0.081 170.3
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.082 115.4
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.088 270.9
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.088 150.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.106 196.8
LiNbO3 (mp-3731) <1 1 0> <1 1 0> 0.108 127.7
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.108 123.0
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.119 221.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.131 221.4
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.133 86.5
NaCl (mp-22862) <1 1 1> <1 1 0> 0.134 170.3
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.134 150.5
MgO (mp-1265) <1 1 1> <1 0 0> 0.143 286.0
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.144 357.9
WSe2 (mp-1821) <1 1 0> <1 0 1> 0.145 86.5
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.150 123.0
Te2W (mp-22693) <1 1 1> <1 1 1> 0.158 227.7
ZnO (mp-2133) <1 0 1> <1 0 0> 0.162 60.2
GaN (mp-804) <1 1 1> <0 0 1> 0.163 123.0
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.166 270.9
BN (mp-984) <0 0 1> <1 0 1> 0.169 86.5
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.171 255.9
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.177 301.0
Ge (mp-32) <1 1 1> <1 1 0> 0.181 170.3
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.185 191.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.186 90.3
GaP (mp-2490) <1 0 0> <0 0 1> 0.191 123.0
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.194 270.9
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.201 225.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.205 180.6
TiO2 (mp-390) <1 1 1> <1 0 0> 0.207 270.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
429 105 105 0 0 0
105 300 194 0 0 0
105 194 300 0 0 0
0 0 0 151 0 0
0 0 0 0 138 0
0 0 0 0 0 138
Compliance Tensor Sij (10-12Pa-1)
2.6 -0.6 -0.6 0 0 0
-0.6 5.9 -3.6 0 0 0
-0.6 -3.6 5.9 0 0 0
0 0 0 6.6 0 0
0 0 0 0 7.3 0
0 0 0 0 0 7.3
Shear Modulus GV
127 GPa
Bulk Modulus KV
204 GPa
Shear Modulus GR
107 GPa
Bulk Modulus KR
204 GPa
Shear Modulus GVRH
117 GPa
Bulk Modulus KVRH
204 GPa
Elastic Anisotropy
0.91
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: N Ti_pv
Final Energy/Atom
-9.3606 eV
Corrected Energy
-56.1635 eV
-56.1635 eV = -56.1635 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 33715

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)