material

Ti3InN

ID:

mp-21233

DOI:

10.17188/1196506


Tags: Titanium indium nitride (3/1/1)

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
-0.941 eV

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

Energy Above Hull / Atom
0.006 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
6.10 g/cm3

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

Decomposes To
Ti3In + Ti2N + Ti2InN
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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
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 ↑ ↓

  • 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]
DyScO3 (mp-31120) <0 0 1> <1 0 0> -0.173 282.5
TbScO3 (mp-31119) <0 0 1> <1 0 0> -0.140 282.5
C (mp-48) <0 0 1> <1 0 0> -0.082 53.0
SiC (mp-8062) <1 1 1> <1 0 0> -0.080 264.8
Ni (mp-23) <1 1 1> <1 0 0> -0.061 105.9
LiAlO2 (mp-3427) <1 0 0> <1 0 0> -0.004 264.8
NaCl (mp-22862) <1 1 0> <1 1 0> 0.001 274.6
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.001 149.8
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.002 88.3
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.002 317.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.004 229.5
InSb (mp-20012) <1 0 0> <1 0 0> 0.006 88.3
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.008 91.7
GaTe (mp-542812) <1 0 0> <1 1 0> 0.010 224.7
C (mp-48) <1 1 0> <1 1 0> 0.010 99.9
BN (mp-984) <0 0 1> <1 1 1> 0.012 214.0
CdTe (mp-406) <1 0 0> <1 0 0> 0.013 88.3
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.013 99.9
ZnO (mp-2133) <1 1 1> <1 0 0> 0.013 282.5
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.014 282.5
ZnO (mp-2133) <0 0 1> <1 1 1> 0.014 122.3
SiC (mp-7631) <0 0 1> <1 0 0> 0.017 176.5
InP (mp-20351) <1 0 0> <1 0 0> 0.017 35.3
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.018 124.8
InP (mp-20351) <1 1 0> <1 1 0> 0.019 49.9
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.021 224.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.026 158.9
SiC (mp-11714) <0 0 1> <1 0 0> 0.027 176.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.029 224.7
Te2W (mp-22693) <1 1 0> <1 1 0> 0.031 224.7
Ni (mp-23) <1 0 0> <1 0 0> 0.033 158.9
AlN (mp-661) <1 1 1> <1 1 0> 0.034 199.7
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.035 158.9
CdS (mp-672) <0 0 1> <1 0 0> 0.036 123.6
CdS (mp-672) <1 0 1> <1 0 0> 0.038 194.2
KCl (mp-23193) <1 1 1> <1 1 1> 0.040 214.0
Mg (mp-153) <0 0 1> <1 1 0> 0.041 174.8
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.041 224.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.057 229.5
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.061 214.0
TiO2 (mp-390) <1 0 1> <1 0 0> 0.066 158.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.067 317.8
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.074 199.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.080 224.7
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.093 264.8
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.093 299.6
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.102 174.8
WS2 (mp-224) <0 0 1> <1 1 0> 0.103 174.8
Cu (mp-30) <1 1 0> <1 1 0> 0.114 74.9
Cu (mp-30) <1 1 1> <1 1 1> 0.118 91.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
135 162 162 0 0 0
162 135 162 0 0 0
162 162 135 0 0 0
0 0 0 55 0 0
0 0 0 0 55 0
0 0 0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
-23.8 13 13 0 0 0
13 -23.8 13 0 0 0
13 13 -23.8 0 0 0
0 0 0 18 0 0
0 0 0 0 18 0
0 0 0 0 0 18
Shear Modulus GV
28 GPa
Bulk Modulus KV
153 GPa
Shear Modulus GR
-54 GPa
Bulk Modulus KR
153 GPa
Shear Modulus GVRH
-13 GPa
Bulk Modulus KVRH
153 GPa
Elastic Anisotropy
-7.60
Poisson's Ratio
0.54

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: N Ti_pv In_d
Final Energy/Atom
-7.8148 eV
Corrected Energy
-39.0741 eV
-39.0741 eV = -39.0741 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42929

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)