material

Ti

ID:

mp-72

DOI:

10.17188/1287108


Tags: Titanium Titanium - HP, omega

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
0.000 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
4.65 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
P6/mmm [191]
Hall
-P 6 2
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]
InP (mp-20351) <1 1 0> <1 0 1> 0.003 200.6
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.014 313.9
SiC (mp-7631) <1 1 0> <1 0 1> 0.016 245.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.018 163.3
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.023 246.7
WS2 (mp-224) <1 1 1> <0 0 1> 0.023 235.8
CdS (mp-672) <1 1 0> <1 0 1> 0.024 200.6
Te2W (mp-22693) <0 0 1> <1 0 0> 0.027 155.4
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.034 127.0
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.045 230.7
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.046 312.0
LaF3 (mp-905) <0 0 1> <1 1 1> 0.057 317.3
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.066 142.4
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.067 217.7
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.073 217.7
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.083 207.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.099 127.0
ZnO (mp-2133) <1 1 0> <1 1 0> 0.100 89.7
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.102 155.4
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.102 145.1
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.103 267.4
GaN (mp-804) <1 0 1> <1 0 1> 0.110 289.7
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.113 163.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.120 67.3
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.121 220.1
CdS (mp-672) <1 0 0> <1 0 0> 0.125 116.5
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.131 267.4
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.147 207.1
SiC (mp-11714) <1 1 0> <1 0 0> 0.148 323.7
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.149 129.5
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.150 224.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.153 207.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.164 103.6
CsI (mp-614603) <1 0 0> <1 1 0> 0.171 246.7
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.172 127.0
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.172 267.4
AlN (mp-661) <1 0 1> <1 0 0> 0.176 194.2
Cu (mp-30) <1 0 0> <1 1 1> 0.183 259.6
PbS (mp-21276) <1 1 0> <1 0 1> 0.193 200.6
LiTaO3 (mp-3666) <1 0 1> <1 1 1> 0.198 230.7
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.203 297.8
LiTaO3 (mp-3666) <1 1 1> <1 0 0> 0.204 129.5
C (mp-48) <1 1 1> <1 0 0> 0.207 271.9
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.207 267.4
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.213 207.1
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.217 267.4
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.218 297.8
Au (mp-81) <1 1 0> <1 0 1> 0.244 200.6
SiC (mp-11714) <1 0 0> <1 0 1> 0.245 222.9
ZnO (mp-2133) <1 1 1> <1 0 0> 0.253 155.4
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(1121) 1.93, 0.12 0.47
(2112) 2.01, 0.13 0.18
(1120) 2.04, 0.13 0.17
(2132) 2.08, 0.13 0.00
(2131) 2.10, 0.13 0.09
(2130) 2.14, 0.13 0.05
(2241) 2.14, 0.13 0.00
(0001) 2.15, 0.13 0.01
(1012) 2.16, 0.13 0.00
(1010) 2.22, 0.14 0.03
(1011) 2.25, 0.14 0.00
(2021) 2.26, 0.14 0.00

Average (area-fraction-weighted) surface energy:
     γ = 2.00, 0.12

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
196 83 52 0 0 0
83 196 52 0 0 0
52 52 251 0 0 0
0 0 0 52 0 0
0 0 0 0 52 0
0 0 0 0 0 56
Compliance Tensor Sij (10-12Pa-1)
6.4 -2.5 -0.8 0 0 0
-2.5 6.4 -0.8 0 0 0
-0.8 -0.8 4.3 0 0 0
0 0 0 19.2 0 0
0 0 0 0 19.2 0
0 0 0 0 0 17.8
Shear Modulus GV
62 GPa
Bulk Modulus KV
113 GPa
Shear Modulus GR
59 GPa
Bulk Modulus KR
113 GPa
Shear Modulus GVRH
61 GPa
Bulk Modulus KVRH
113 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Ti_pv
Final Energy/Atom
-7.8981 eV
Corrected Energy
-23.6944 eV
-23.6944 eV = -23.6944 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52521
  • 653277

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)