material

TiTc

ID:

mp-11573

DOI:

10.17188/1188079


Tags: Technetium titanium (1/1)

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
-0.508 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
8.08 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
Pm3m [221]
Hall
-P 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 ↑ ↓

  • 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]
CdSe (mp-2691) <1 1 1> <1 1 1> 0.000 66.9
CdSe (mp-2691) <1 1 0> <1 1 0> 0.000 54.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.000 38.6
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.001 150.2
Au (mp-81) <1 0 0> <1 0 0> 0.002 86.9
GaSb (mp-1156) <1 1 1> <1 1 1> 0.003 66.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.003 54.6
GaSb (mp-1156) <1 0 0> <1 0 0> 0.003 38.6
InP (mp-20351) <1 1 0> <1 1 0> 0.007 150.2
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.012 66.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.012 66.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.015 86.9
Ag (mp-124) <1 0 0> <1 0 0> 0.016 86.9
PbSe (mp-2201) <1 1 1> <1 1 1> 0.019 66.9
PbSe (mp-2201) <1 1 0> <1 1 0> 0.019 54.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.020 38.6
SiC (mp-7631) <1 0 1> <1 1 0> 0.020 95.6
GaN (mp-804) <0 0 1> <1 1 1> 0.025 117.0
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.036 270.3
GaN (mp-804) <1 0 1> <1 1 0> 0.039 95.6
SiC (mp-7631) <1 1 0> <1 1 0> 0.042 81.9
SiC (mp-8062) <1 1 0> <1 1 0> 0.045 27.3
GaSe (mp-1943) <0 0 1> <1 1 1> 0.046 50.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.047 19.3
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.047 122.9
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.052 202.7
C (mp-66) <1 1 1> <1 1 1> 0.054 66.9
C (mp-66) <1 1 0> <1 1 0> 0.055 54.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.059 122.9
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.061 41.0
TePb (mp-19717) <1 0 0> <1 0 0> 0.062 86.9
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.064 259.4
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.067 218.4
AlN (mp-661) <0 0 1> <1 0 0> 0.067 67.6
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.072 66.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.073 29.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.074 125.5
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.077 54.6
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.082 38.6
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.086 286.7
CdS (mp-672) <1 1 0> <1 0 0> 0.090 299.2
AlN (mp-661) <1 0 1> <1 0 0> 0.090 106.2
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.091 66.9
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.092 54.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.097 38.6
BN (mp-984) <1 1 1> <1 1 0> 0.107 68.3
InAs (mp-20305) <1 1 1> <1 1 1> 0.113 66.9
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.113 241.3
InAs (mp-20305) <1 1 0> <1 1 0> 0.115 54.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.115 259.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
344 138 138 0 0 0
138 344 138 0 0 0
138 138 344 0 0 0
0 0 0 56 0 0
0 0 0 0 56 0
0 0 0 0 0 56
Compliance Tensor Sij (10-12Pa-1)
3.8 -1.1 -1.1 0 0 0
-1.1 3.8 -1.1 0 0 0
-1.1 -1.1 3.8 0 0 0
0 0 0 17.8 0 0
0 0 0 0 17.8 0
0 0 0 0 0 17.8
Shear Modulus GV
75 GPa
Bulk Modulus KV
207 GPa
Shear Modulus GR
69 GPa
Bulk Modulus KR
207 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
207 GPa
Elastic Anisotropy
0.46
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Tc_pv
Final Energy/Atom
-9.6363 eV
Corrected Energy
-19.2726 eV
-19.2726 eV = -19.2726 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 106142

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)