material

TiNCl

ID:

mp-27850

DOI:

10.17188/1202025

Warnings: [?]
  1. Large change in c lattice parameter during relaxation.

Tags: Titanium nitride chloride Titanium nitride chloride (1/1/1)

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
-1.858 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
2.96 g/cm3

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

Decomposes To
Stable
Band Gap
0.561 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
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
Crystal System
orthorhombic

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%)

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]
InP (mp-20351) <1 1 0> <1 0 0> 0.002 100.0
InAs (mp-20305) <1 1 0> <1 1 1> 0.003 270.8
ZnTe (mp-2176) <1 1 0> <1 1 1> 0.004 270.8
Al2O3 (mp-1143) <1 1 0> <0 1 0> 0.005 110.1
TePb (mp-19717) <1 1 0> <0 1 1> 0.005 60.9
SiC (mp-7631) <1 1 0> <0 1 1> 0.007 243.5
SiC (mp-8062) <1 1 0> <0 1 1> 0.008 243.5
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.008 302.6
Fe2O3 (mp-24972) <1 0 0> <1 1 0> 0.008 216.1
PbS (mp-21276) <1 1 1> <0 1 0> 0.009 247.7
NaCl (mp-22862) <1 1 0> <0 1 1> 0.011 91.3
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.013 250.4
MgO (mp-1265) <1 1 1> <0 1 0> 0.014 220.2
C (mp-48) <0 0 1> <0 1 0> 0.015 110.1
LiTaO3 (mp-3666) <1 1 0> <1 0 1> 0.015 250.4
Te2W (mp-22693) <0 1 0> <1 0 0> 0.017 266.6
ZnO (mp-2133) <1 1 1> <0 1 0> 0.017 220.2
Ag (mp-124) <1 1 1> <0 1 0> 0.017 275.2
CdS (mp-672) <1 1 1> <1 1 1> 0.018 315.9
Au (mp-81) <1 1 1> <0 1 0> 0.020 275.2
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.020 137.6
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.022 178.9
Te2Mo (mp-602) <0 0 1> <0 1 1> 0.023 152.2
CdS (mp-672) <1 0 1> <1 1 0> 0.023 129.7
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.024 220.9
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.025 214.6
Fe2O3 (mp-24972) <1 1 0> <1 0 1> 0.025 250.4
Fe3O4 (mp-19306) <1 0 0> <1 1 0> 0.032 216.1
SiC (mp-7631) <1 0 0> <0 1 0> 0.032 137.6
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.035 110.1
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.035 233.3
Cu (mp-30) <1 1 0> <1 1 0> 0.036 129.7
ZnO (mp-2133) <1 0 0> <0 0 1> 0.036 52.0
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.036 233.3
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.037 322.0
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.041 225.7
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.042 259.3
Cu (mp-30) <1 0 0> <1 1 0> 0.042 129.7
TePb (mp-19717) <1 0 0> <0 0 1> 0.043 129.9
SiC (mp-7631) <1 0 1> <0 1 0> 0.043 330.3
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.044 220.9
CdSe (mp-2691) <1 1 0> <1 1 1> 0.045 270.8
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.046 129.9
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.048 178.9
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.049 259.3
AlN (mp-661) <0 0 1> <0 1 1> 0.050 152.2
SiO2 (mp-6930) <0 0 1> <0 1 1> 0.051 213.0
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.052 155.9
TiO2 (mp-390) <1 1 1> <0 0 1> 0.053 324.8
LaAlO3 (mp-2920) <1 1 0> <0 1 1> 0.055 121.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
176 2 46 0 0 0
2 8 2 0 0 0
46 2 171 0 0 0
0 0 0 1 0 0
0 0 0 0 77 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
6.1 -1.3 -1.6 0 0 0
-1.3 131.6 -1.5 0 0 0
-1.6 -1.5 6.3 0 0 0
0 0 0 806.5 0 0
0 0 0 0 13 0
0 0 0 0 0 671
Shear Modulus GV
36 GPa
Bulk Modulus KV
51 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
29 GPa
Elastic Anisotropy
61.99
Poisson's Ratio
0.22

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
12.79 0.00 0.00
0.00 9.41 0.00
0.00 0.00 3.52
Dielectric Tensor εij (total)
139.37 0.00 -0.00
0.00 34.94 -0.00
-0.00 -0.00 3.98
Polycrystalline dielectric constant εpoly
(electronic contribution)
8.57
Polycrystalline dielectric constant εpoly
(total)
59.43
Refractive Index n
2.93
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: N Cl Ti_pv
Final Energy/Atom
-7.5599 eV
Corrected Energy
-45.3595 eV
-45.3595 eV = -45.3595 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
1.35 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
1.35 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
1.70 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
1.70 eV
derivative discontinuity
functional
GLLB-SC
0.36 eV

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ICSD IDs
  • 27396
  • 261525

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)