material

Ti2N
ID:

mp-7790
DOI:

10.17188/1305995

Tags: High pressure experimental phase Titanium nitride (2/1) - alpha

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
-1.429 eV

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

Energy Above Hull / Atom
0.016 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
4.76 g/cm3

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

Decomposes To
Ti2N
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
I41/amd [141]
Hall
I 4bw 2bw 1bw
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 ↑ ↓

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]
PbSe (mp-2201) <1 0 0> <0 0 1> 0.000 155.1
TePb (mp-19717) <1 0 0> <0 0 1> 0.000 86.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.001 155.1
GaSb (mp-1156) <1 0 0> <0 0 1> 0.007 155.1
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.017 224.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.018 137.9
Ag (mp-124) <1 0 0> <0 0 1> 0.019 17.2
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.019 310.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.020 86.2
CdSe (mp-2691) <1 0 0> <0 0 1> 0.021 155.1
Au (mp-81) <1 1 0> <1 0 0> 0.036 73.7
Ag (mp-124) <1 1 0> <1 0 0> 0.040 73.7
Cu (mp-30) <1 1 0> <0 0 1> 0.053 258.5
SrTiO3 (mp-4651) <1 1 1> <1 1 0> 0.054 208.5
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.064 137.9
GaTe (mp-542812) <1 0 1> <0 0 1> 0.072 293.0
PbSe (mp-2201) <1 1 0> <1 0 0> 0.079 110.6
Mg (mp-153) <1 0 1> <0 0 1> 0.087 206.8
Au (mp-81) <1 0 0> <0 0 1> 0.091 17.2
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.095 162.8
SiC (mp-7631) <1 0 0> <1 0 0> 0.095 331.8
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.097 258.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.115 155.1
GaSb (mp-1156) <1 1 0> <1 0 0> 0.115 110.6
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.125 110.6
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.130 155.1
SiC (mp-11714) <1 0 1> <0 0 1> 0.131 258.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.132 120.6
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.137 184.3
GaN (mp-804) <1 1 1> <0 0 1> 0.139 275.8
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.147 155.1
AlN (mp-661) <1 0 0> <1 1 1> 0.148 109.8
CdSe (mp-2691) <1 1 0> <1 0 0> 0.151 110.6
BN (mp-984) <1 1 0> <1 0 0> 0.156 331.8
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.161 54.9
Mg (mp-153) <1 1 1> <0 0 1> 0.174 275.8
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.175 162.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.176 86.2
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.183 155.1
TiO2 (mp-390) <1 0 0> <0 0 1> 0.186 258.5
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.202 162.8
Te2W (mp-22693) <0 1 0> <0 0 1> 0.209 327.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.213 155.1
AlN (mp-661) <1 1 1> <1 0 0> 0.213 258.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.222 224.1
GaN (mp-804) <1 0 1> <0 0 1> 0.240 206.8
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.268 327.5
GaN (mp-804) <0 0 1> <0 0 1> 0.277 241.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.282 137.9
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.287 155.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
372 126 87 0 0 0
126 372 87 0 0 0
87 87 287 0 0 0
0 0 0 109 0 0
0 0 0 0 109 0
0 0 0 0 0 70
Compliance Tensor Sij (10-12Pa-1)
3.2 -0.9 -0.7 0 0 0
-0.9 3.2 -0.7 0 0 0
-0.7 -0.7 3.9 0 0 0
0 0 0 9.1 0 0
0 0 0 0 9.1 0
0 0 0 0 0 14.2
Shear Modulus GV
106 GPa
Bulk Modulus KV
181 GPa
Shear Modulus GR
102 GPa
Bulk Modulus KR
177 GPa
Shear Modulus GVRH
104 GPa
Bulk Modulus KVRH
179 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbCrO4 (mp-771686) 0.5468 0.041 3
Li2UBr6 (mp-675872) 0.4347 0.018 3
Co3NiO8 (mp-765936) 0.5436 0.083 3
Co3NiO8 (mp-765866) 0.5623 0.071 3
CoSbO4 (mp-774401) 0.5092 0.122 3
LiFe5(OF2)4 (mp-782691) 0.7407 0.068 4
Sm2O (mp-33104) 0.1330 0.070 2
CrS2 (mp-28910) 0.4597 0.003 2
CrS2 (mp-849082) 0.4587 0.003 2
TiS2 (mp-1062030) 0.4592 0.005 2
NbO2 (mp-755690) 0.3431 0.039 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: N Ti_pv
Final Energy/Atom
-9.3449 eV
Corrected Energy
-56.0693 eV
-56.0693 eV = -56.0693 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 23403
Submitted by
User remarks:
  • High pressure experimental phase
  • Titanium nitride (2/1) - alpha

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)