Final Magnetic Moment0.147 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.330 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.067 eVThe 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. |
Density6.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiNi |
Band Gap0.000 eVIn 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. |
Hermann MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 58.8 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 138.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 172.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 134.7 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 111.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 123.3 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 252.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 74.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 74.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 74.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 258.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 67.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 184.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 112.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 37.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 172.6 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 135.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 44.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 172.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 180.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 29.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 156.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 134.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 110.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 235.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 264.5 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 123.3 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 172.6 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 215.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 44.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 124.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 164.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 184.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 112.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 63.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 142.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 225.4 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 318.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 37.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 184.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 112.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 67.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 67.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 47.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 236.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 137.2 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 221.7 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 111.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 207.8 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
VSnRh2 (mp-669918) | 0.1764 | 0.011 | 3 |
FeCuPt2 (mp-3702) | 0.1365 | 0.017 | 3 |
MnGaNi2 (mp-1066921) | 0.1061 | 0.305 | 3 |
LiTlPd2 (mp-12716) | 0.1511 | 0.000 | 3 |
TiCdHg2 (mp-11300) | 0.0983 | 0.085 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.4135 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3963 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4376 | 0.193 | 4 |
RbNa3 (mp-975298) | 0.0488 | 0.049 | 2 |
TePd3 (mp-979273) | 0.0498 | 0.060 | 2 |
YbSn (mp-2806) | 0.0494 | 0.000 | 2 |
ScCu3 (mp-973092) | 0.0507 | 0.031 | 2 |
ReAu3 (mp-974584) | 0.0488 | 0.655 | 2 |
K (mp-972981) | 0.2672 | 0.008 | 1 |
Hg (mp-569360) | 0.3127 | 0.001 | 1 |
Eu (mp-1057315) | 0.3129 | 0.000 | 1 |
Pr (mp-1059528) | 0.3392 | 0.010 | 1 |
Pr (mp-1009594) | 0.3429 | 0.032 | 1 |
Explore more synthesis descriptions for materials of composition TiNi.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Ni_pv |
Final Energy/Atom-7.1670 eV |
Corrected Energy-14.3341 eV
-14.3341 eV = -14.3341 eV (uncorrected energy)
|
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)