material

Ti

ID:

mp-46

DOI:

10.17188/1208281


Tags: Titanium - alpha Titanium Titanium - hcp

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
0.008 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
4.58 g/cm3

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

Decomposes To
Ti
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%)

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]
PbS (mp-21276) <1 1 1> <0 0 1> 0.001 187.0
Ag (mp-124) <1 1 1> <0 0 1> 0.003 29.9
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.003 313.7
PbSe (mp-2201) <1 1 1> <0 0 1> 0.005 67.3
GaP (mp-2490) <1 1 1> <0 0 1> 0.005 52.4
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.009 95.5
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.015 54.6
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.017 108.9
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.017 95.5
GaSb (mp-1156) <1 1 1> <0 0 1> 0.018 67.3
ZnO (mp-2133) <1 0 0> <1 0 1> 0.021 140.0
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.025 99.1
SiC (mp-11714) <1 0 0> <1 1 0> 0.027 94.5
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.028 52.4
AlN (mp-661) <1 0 1> <1 0 1> 0.034 124.5
CdSe (mp-2691) <1 1 1> <0 0 1> 0.035 67.3
Au (mp-81) <1 1 1> <0 0 1> 0.035 29.9
Ge (mp-32) <1 1 1> <0 0 1> 0.044 231.9
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.054 327.4
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.057 108.9
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.057 95.5
Cu (mp-30) <1 1 1> <0 0 1> 0.061 22.4
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.066 136.4
Fe2O3 (mp-24972) <1 0 1> <1 1 1> 0.069 74.3
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 0.074 122.8
Fe2O3 (mp-24972) <1 0 0> <1 1 0> 0.075 70.9
CaCO3 (mp-3953) <1 0 1> <1 1 1> 0.078 272.6
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.079 218.3
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.079 171.1
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.081 186.7
Si (mp-149) <1 1 1> <0 0 1> 0.083 52.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.087 218.3
GaN (mp-804) <1 0 1> <1 1 1> 0.088 173.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.090 52.4
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.091 276.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.096 109.1
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.097 326.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.099 261.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.101 218.3
Si (mp-149) <1 0 0> <1 0 1> 0.102 326.7
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.104 173.5
CaF2 (mp-2741) <1 1 0> <1 1 1> 0.105 173.5
Cu (mp-30) <1 0 0> <0 0 1> 0.105 142.1
GaAs (mp-2534) <1 1 1> <0 0 1> 0.106 231.9
Ge(Bi3O5)4 (mp-23352) <1 1 0> <0 0 1> 0.110 149.6
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.113 204.6
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.113 189.0
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.113 321.7
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.118 204.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.122 109.1
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)
(1120) 1.89, 0.12 0.14
(1011) 1.92, 0.12 0.39
(2241) 1.96, 0.12 0.01
(0001) 1.97, 0.12 0.12
(2131) 1.97, 0.12 0.10
(2130) 1.99, 0.12 0.00
(1121) 2.01, 0.13 0.02
(1010) 2.03, 0.13 0.03
(2132) 2.03, 0.13 0.00
(2112) 2.05, 0.13 0.07
(1012) 2.10, 0.13 0.11
(2021) 2.11, 0.13 0.00

Average (area-fraction-weighted) surface energy:
     γ = 1.96, 0.12

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
177 83 76 0 0 0
83 177 76 0 0 0
76 76 191 0 0 0
0 0 0 42 0 0
0 0 0 0 42 0
0 0 0 0 0 47
Compliance Tensor Sij (10-12Pa-1)
7.8 -2.8 -2 0 0 0
-2.8 7.8 -2 0 0 0
-2 -2 6.8 0 0 0
0 0 0 23.8 0 0
0 0 0 0 23.8 0
0 0 0 0 0 21.1
Shear Modulus GV
47 GPa
Bulk Modulus KV
113 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
113 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
113 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: Ti_pv
Final Energy/Atom
-7.8905 eV
Corrected Energy
-15.7810 eV
-15.7810 eV = -15.7810 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 653280
  • 99778
  • 168830
  • 44390
  • 44872
  • 76265
  • 52522
  • 76144
  • 43416
  • 43733
  • 181718
  • 182487
  • 53784
  • 653275
  • 43614

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)