material

Ti2InN

ID:

mp-1025517

DOI:

10.17188/1355343


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
-1.168 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
6.39 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
GaN (mp-804) <0 0 1> <0 0 1> 0.000 107.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.001 43.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.002 8.3
GaP (mp-2490) <1 1 1> <0 0 1> 0.002 157.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.003 8.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.004 107.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.004 74.5
SiC (mp-8062) <1 1 1> <0 0 1> 0.008 33.1
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.012 231.7
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.020 157.3
CsI (mp-614603) <1 1 1> <0 0 1> 0.022 107.6
SiC (mp-11714) <1 1 1> <0 0 1> 0.023 273.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.026 33.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.028 115.9
Ge (mp-32) <1 1 1> <0 0 1> 0.035 57.9
ZnO (mp-2133) <1 0 0> <0 0 1> 0.036 157.3
Cu (mp-30) <1 1 1> <0 0 1> 0.048 157.3
C (mp-48) <0 0 1> <0 0 1> 0.050 99.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.051 206.9
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.054 173.8
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.056 198.6
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.068 206.9
WS2 (mp-224) <1 0 0> <1 1 0> 0.068 226.4
BN (mp-984) <1 0 1> <0 0 1> 0.068 223.5
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.069 165.5
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.078 165.5
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.079 198.6
SiC (mp-11714) <1 0 1> <1 0 0> 0.083 130.7
GaAs (mp-2534) <1 1 1> <0 0 1> 0.091 57.9
Si (mp-149) <1 1 1> <0 0 1> 0.095 157.3
BN (mp-984) <1 1 1> <0 0 1> 0.102 306.2
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.103 157.3
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.110 264.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.126 157.3
ZnO (mp-2133) <1 1 1> <0 0 1> 0.126 281.4
TiO2 (mp-390) <1 1 1> <0 0 1> 0.127 273.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.138 57.9
Ag (mp-124) <1 1 1> <0 0 1> 0.141 206.9
C (mp-66) <1 1 1> <0 0 1> 0.151 157.3
AlN (mp-661) <1 1 1> <0 0 1> 0.157 140.7
AlN (mp-661) <1 0 1> <0 0 1> 0.159 124.1
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.165 165.5
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.169 221.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.174 157.3
LiF (mp-1138) <1 1 0> <0 0 1> 0.175 165.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.176 132.4
BN (mp-984) <1 0 0> <0 0 1> 0.176 157.3
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.183 173.8
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.184 206.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.191 107.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
240 62 98 0 0 0
62 240 98 0 0 0
98 98 242 0 -0 0
0 0 0 91 0 0
-0 -0 -0 0 91 -0
0 0 0 0 0 89
Compliance Tensor Sij (10-12Pa-1)
5.1 -0.6 -1.8 0 0 0
-0.6 5.1 -1.8 0 0 0
-1.8 -1.8 5.6 0 0 0
0 0 0 11 0 0
0 0 0 0 11 0
0 0 0 0 0 11.2
Shear Modulus GV
85 GPa
Bulk Modulus KV
138 GPa
Shear Modulus GR
84 GPa
Bulk Modulus KR
137 GPa
Shear Modulus GVRH
84 GPa
Bulk Modulus KVRH
137 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ti_pv In_d N
Final Energy/Atom
-7.7855 eV
Corrected Energy
-62.2841 eV
-62.2841 eV = -62.2841 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • Pauling file
  • MP user submission

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)