material

Ti
ID:

mp-6985
DOI:

10.17188/1285364

Tags: Titanium High pressure experimental phase

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
0.063 eV

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

Energy Above Hull / Atom
0.063 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
Fm3m [225]
Hall
-F 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]
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.001 152.0
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.002 135.1
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.003 204.7
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.003 214.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.003 152.0
CsI (mp-614603) <1 1 0> <1 1 0> 0.004 262.7
BN (mp-984) <0 0 1> <1 1 1> 0.006 87.7
C (mp-48) <0 0 1> <1 1 1> 0.013 204.7
GaN (mp-804) <0 0 1> <1 1 1> 0.013 117.0
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.014 337.7
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.017 87.7
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.019 95.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.020 152.0
InAs (mp-20305) <1 1 0> <1 1 0> 0.022 214.9
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.024 262.7
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.026 152.0
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.028 320.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.028 303.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.029 152.0
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.031 214.9
GaSe (mp-1943) <0 0 1> <1 1 1> 0.034 87.7
GaTe (mp-542812) <1 0 0> <1 0 0> 0.035 135.1
Mg (mp-153) <1 1 1> <1 0 0> 0.038 270.2
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.042 87.7
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.045 167.1
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.046 87.7
GaTe (mp-542812) <0 0 1> <1 0 0> 0.049 152.0
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.053 303.9
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.054 310.4
C (mp-66) <1 1 0> <1 1 0> 0.054 71.6
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.055 167.1
C (mp-66) <1 1 1> <1 1 1> 0.055 87.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.057 152.0
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.061 262.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.063 214.9
SiC (mp-7631) <0 0 1> <1 1 0> 0.069 167.1
BN (mp-984) <1 1 1> <1 1 0> 0.069 238.8
SiC (mp-11714) <1 1 0> <1 1 0> 0.069 214.9
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.070 95.5
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.070 152.0
SiC (mp-11714) <0 0 1> <1 1 0> 0.073 167.1
TeO2 (mp-2125) <1 0 1> <1 1 1> 0.079 234.0
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.080 67.5
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.080 303.9
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.087 95.5
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.090 117.0
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.093 204.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.093 16.9
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.093 238.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.095 135.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
123 99 99 0 0 0
99 123 99 0 0 0
99 99 123 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)
28.2 -12.5 -12.5 0 0 0
-12.5 28.2 -12.5 0 0 0
-12.5 -12.5 28.2 0 0 0
0 0 0 18.2 0 0
0 0 0 0 18.2 0
0 0 0 0 0 18.2
Shear Modulus GV
38 GPa
Bulk Modulus KV
107 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
107 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
107 GPa
Elastic Anisotropy
3.25
Poisson's Ratio
0.37

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.003 3
CrCoPt2 (mp-570863) 0.0492 0.036 3
LiCa6Ge (mp-12609) 0.0000 0.194 3
GaFeNi2 (mp-1065359) 0.0412 0.074 3
GaCo2Ni (mp-1018060) 0.0157 0.079 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.030 4
CrFeCoNi (mp-1012640) 0.3608 0.060 4
CrFeCoNi (mp-1096923) 0.4019 0.132 4
CuPt7 (mp-12608) 0.0000 0.000 2
SbPt7 (mp-1030) 0.0000 0.007 2
Tm3P (mp-971958) 0.0000 0.499 2
LiPt7 (mp-30765) 0.0000 0.000 2
Ca7Ge (mp-10008) 0.0000 0.235 2
W (mp-8641) 0.0000 0.480 1
Pd (mp-2) 0.0000 0.000 1
Fe (mp-150) 0.0000 0.148 1
Co (mp-102) 0.0000 0.019 1
Tm (mp-10660) 0.0000 0.035 1
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: Ti_pv
Final Energy/Atom
-7.8337 eV
Corrected Energy
-7.8337 eV
-7.8337 eV = -7.8337 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 168322
  • 41503
Submitted by
User remarks:
  • Titanium
  • 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)