material

Ti3In

ID:

mp-866046

DOI:

10.17188/1311309


Material Details

Final Magnetic Moment
-0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
AFM
Formation Energy / Atom
-0.133 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
5.89 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

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
ZnO (mp-2133) <0 0 1> <0 0 1> 0.001 121.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.002 91.3
KCl (mp-23193) <1 1 1> <0 0 1> 0.003 213.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.003 365.1
Mg (mp-153) <1 0 1> <1 0 0> 0.012 56.8
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.026 198.8
Al (mp-134) <1 1 1> <0 0 1> 0.027 365.1
Cu (mp-30) <1 1 1> <0 0 1> 0.037 91.3
InP (mp-20351) <1 0 0> <1 0 0> 0.039 142.0
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.040 196.7
Cu (mp-30) <1 1 0> <1 1 0> 0.046 147.5
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.049 173.5
C (mp-48) <1 1 0> <1 0 0> 0.052 198.8
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.054 245.9
Au (mp-81) <1 1 1> <0 0 1> 0.063 30.4
GaN (mp-804) <1 0 1> <1 0 0> 0.067 56.8
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.068 284.0
InP (mp-20351) <1 1 0> <1 0 0> 0.070 198.8
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.073 213.0
SiC (mp-11714) <0 0 1> <1 0 0> 0.096 198.8
SiC (mp-7631) <0 0 1> <1 0 0> 0.097 198.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.105 312.4
Ni (mp-23) <1 1 1> <0 0 1> 0.105 273.8
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.105 227.2
BN (mp-984) <0 0 1> <1 1 1> 0.112 115.7
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.128 312.4
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.132 142.0
GaP (mp-2490) <1 1 1> <0 0 1> 0.133 213.0
Ag (mp-124) <1 1 0> <0 0 1> 0.134 121.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.135 121.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.141 295.1
SiC (mp-11714) <1 0 0> <1 0 0> 0.141 340.7
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.142 198.8
Ag (mp-124) <1 1 1> <0 0 1> 0.150 30.4
NdGaO3 (mp-3196) <1 0 0> <1 1 1> 0.151 173.5
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.158 312.4
SiC (mp-8062) <1 0 0> <1 0 1> 0.158 291.3
AlN (mp-661) <1 1 1> <1 1 0> 0.161 344.3
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.161 208.1
Si (mp-149) <1 0 0> <1 0 1> 0.165 208.1
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.169 289.2
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.175 312.4
Te2W (mp-22693) <1 0 0> <1 0 0> 0.187 198.8
Mg (mp-153) <1 0 0> <1 0 0> 0.194 198.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.194 142.0
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.194 231.3
Au (mp-81) <1 1 0> <0 0 1> 0.200 121.7
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.201 289.2
ZnO (mp-2133) <1 1 1> <1 1 1> 0.203 289.2
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.205 344.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
171 82 65 0 0 0
82 171 65 0 0 0
65 65 212 0 0 0
0 0 0 35 0 0
0 0 0 0 35 0
0 0 0 0 0 45
Compliance Tensor Sij (10-12Pa-1)
7.9 -3.3 -1.4 0 0 0
-3.3 7.9 -1.4 0 0 0
-1.4 -1.4 5.6 0 0 0
0 0 0 28.4 0 0
0 0 0 0 28.4 0
0 0 0 0 0 22.4
Shear Modulus GV
46 GPa
Bulk Modulus KV
109 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
108 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
108 GPa
Elastic Anisotropy
0.32
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
80
U Values
--
Pseudopotentials
VASP PAW: Ti_pv In_d
Final Energy/Atom
-6.7366 eV
Corrected Energy
-53.8927 eV
-53.8927 eV = -53.8927 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)