material

Ti3InN

ID:

mp-21233

DOI:

10.17188/1196506


Tags: Titanium indium nitride (3/1/1) High pressure experimental phase

Material Details

Final Magnetic Moment
-0.005 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
-0.940 eV

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

Energy Above Hull / Atom
0.008 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
Ti2N + Ti3In + 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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Sr2GaSbO6 (mp-6065) 0.0003 0.039 4
YbBa2SbO6 (mp-14223) 0.0000 1.748 4
Ba2YSbO6 (mp-14226) 0.0000 2.084 4
Cs2LiYCl6 (mp-567652) 0.0001 0.000 4
Fe4N (mp-535) 0.0000 0.018 2
Sr3P2 (mp-1013552) 0.0000 0.403 2
Sr3Sb2 (mp-1013583) 0.0000 0.379 2
Ba3Bi2 (mp-1013736) 0.0000 0.388 2
Ba3Sb2 (mp-1013582) 0.0000 0.415 2
Nd3SnN (mp-22350) 0.0000 2.142 3
Sc3InB (mp-19726) 0.0000 0.085 3
Ho3InC (mp-10356) 0.0000 1.955 3
CaHfO3 (mp-1016873) 0.0000 0.154 3
NaTeO3 (mp-977117) 0.0000 0.133 3
SrLaNbZnO6 (mp-41918) 0.0385 0.126 5
BaLaMgBiO6 (mp-41414) 0.0288 0.095 5
BaCaLaBiO6 (mp-39886) 0.0711 0.154 5
BaLaTaZnO6 (mp-42054) 0.0630 0.111 5
BaLaMgTaO6 (mp-40251) 0.0443 0.080 5
Ba3LaZnReWO12 (mp-705508) 0.6831 0.059 6
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 In_d
Final Energy/Atom
-7.8135 eV
Corrected Energy
-39.0674 eV
-39.0674 eV = -39.0674 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42929
Submitted by
User remarks:
  • Titanium indium nitride (3/1/1)
  • High pressure experimental phase

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)