material

Ti3Nb

ID:

mp-980945

DOI:

10.17188/1316301


Material Details

Final Magnetic Moment
0.002 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
0.091 eV

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

Energy Above Hull / Atom
0.091 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
5.56 g/cm3

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

Decomposes To
Ti + Nb
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 ↑ ↓

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]
InP (mp-20351) <1 1 1> <1 0 0> -0.048 307.5
ZnSe (mp-1190) <1 1 1> <1 0 0> -0.040 170.9
AlN (mp-661) <1 0 0> <1 0 0> -0.031 205.0
GaAs (mp-2534) <1 1 1> <1 0 0> -0.022 170.9
BN (mp-984) <1 0 0> <1 0 0> -0.006 290.4
Ga2O3 (mp-886) <1 0 -1> <1 0 0> -0.001 153.8
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.000 207.1
Si (mp-149) <1 1 1> <1 1 1> 0.000 207.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.000 136.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.003 153.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.003 217.5
SiC (mp-11714) <1 1 0> <1 1 0> 0.004 217.5
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.005 72.5
C (mp-66) <1 1 0> <1 1 0> 0.006 72.5
C (mp-66) <1 1 1> <1 1 1> 0.006 88.8
Mg (mp-153) <1 1 1> <1 0 0> 0.010 273.4
GaN (mp-804) <1 1 1> <1 0 0> 0.011 273.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.011 153.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.012 307.5
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.012 88.8
CdSe (mp-2691) <1 1 0> <1 1 0> 0.013 217.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.016 153.8
GaSe (mp-1943) <0 0 1> <1 1 1> 0.018 88.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.018 217.5
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.020 169.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.024 153.8
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.024 205.0
Te2W (mp-22693) <0 1 1> <1 1 0> 0.025 289.9
GaSb (mp-1156) <1 0 0> <1 0 0> 0.025 153.8
InAs (mp-20305) <1 1 0> <1 1 0> 0.027 217.5
GaSb (mp-1156) <1 1 0> <1 1 0> 0.028 217.5
Ge (mp-32) <1 1 1> <1 0 0> 0.028 170.9
AlN (mp-661) <0 0 1> <1 1 0> 0.034 169.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.035 265.8
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.037 153.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.043 153.8
C (mp-48) <0 0 1> <1 1 1> 0.043 207.1
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.047 265.8
PbSe (mp-2201) <1 0 0> <1 0 0> 0.050 153.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.050 222.1
C (mp-48) <1 1 1> <1 1 0> 0.054 169.1
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.054 96.6
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.055 136.7
PbSe (mp-2201) <1 1 0> <1 1 0> 0.056 217.5
Bi2Se3 (mp-541837) <1 0 1> <1 0 0> 0.058 256.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.059 85.4
CdS (mp-672) <1 0 0> <1 0 0> 0.064 85.4
TiO2 (mp-390) <1 0 0> <1 0 0> 0.072 256.3
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.072 273.4
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.074 207.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
115 127 127 0 -0 -0
127 115 127 0 0 -0
127 127 115 -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)
-55.3 29 29 0 0 0
29 -55.3 29 0 0 0
29 29 -55.3 0 0 0
0 0 0 17.7 0 0
0 0 0 0 17.7 0
0 0 0 0 0 17.7
Shear Modulus GV
31 GPa
Bulk Modulus KV
123 GPa
Shear Modulus GR
-18 GPa
Bulk Modulus KR
123 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
123 GPa
Elastic Anisotropy
-13.93
Poisson's Ratio
0.47

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
Ag3Ge (mp-985282) 0.0000 0.096 2
YbPr3 (mp-980001) 0.0000 0.046 2
LuBi3 (mp-977275) 0.0000 0.151 2
U3C (mp-972103) 0.0000 0.534 2
Zn3C (mp-971857) 0.0000 1.042 2
U (mp-1008669) 0.0000 0.382 1
Rh (mp-74) 0.0000 0.000 1
Pb (mp-20483) 0.0000 0.000 1
Mg (mp-1056702) 0.0000 0.122 1
N2 (mp-1056857) 0.0000 0.000 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 Nb_pv
Final Energy/Atom
-8.3600 eV
Corrected Energy
-33.4399 eV
-33.4399 eV = -33.4399 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)