Final Magnetic Moment0.073 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-0.379 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density6.63 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 MauguinPmma [51] |
Hall-P 2a 2a |
Point Groupmmm |
Crystal Systemorthorhombic |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LaF3 (mp-905) | <1 0 0> | <0 1 0> | -0.023 | 213.5 |
ZrO2 (mp-2858) | <1 1 -1> | <0 1 0> | -0.018 | 226.0 |
Al (mp-134) | <1 1 0> | <0 1 0> | -0.011 | 138.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 0.002 | 138.1 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 0.003 | 313.9 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 0.005 | 90.8 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 0.006 | 163.2 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.007 | 186.5 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 0.010 | 150.7 |
WS2 (mp-224) | <1 0 0> | <0 1 0> | 0.010 | 226.0 |
LaF3 (mp-905) | <0 0 1> | <0 1 1> | 0.014 | 137.1 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 0.017 | 226.0 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | 0.017 | 90.8 |
LaF3 (mp-905) | <1 1 1> | <0 1 1> | 0.021 | 102.8 |
Ge (mp-32) | <1 1 0> | <0 1 0> | 0.025 | 188.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.027 | 162.2 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.028 | 186.5 |
Al2O3 (mp-1143) | <1 0 1> | <0 1 0> | 0.028 | 200.9 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 0.029 | 128.2 |
SiC (mp-7631) | <1 0 0> | <0 1 1> | 0.034 | 188.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.034 | 139.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 0.035 | 188.4 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.035 | 163.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.036 | 116.5 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 0.036 | 181.6 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 1 0> | 0.039 | 213.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 0.039 | 113.5 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.040 | 279.7 |
SiC (mp-8062) | <1 0 0> | <0 1 1> | 0.041 | 154.2 |
SiC (mp-11714) | <1 1 1> | <0 1 0> | 0.042 | 163.2 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 1 0> | 0.044 | 188.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.047 | 116.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 0.049 | 137.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 0.052 | 188.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 0.052 | 113.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 1> | 0.053 | 207.5 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.053 | 93.2 |
Mg (mp-153) | <1 0 1> | <0 1 1> | 0.055 | 171.3 |
CaCO3 (mp-3953) | <1 0 1> | <1 1 1> | 0.055 | 181.6 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 0.056 | 137.1 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 0.057 | 138.1 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 0.060 | 233.1 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 0.061 | 188.5 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 0.064 | 175.3 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 0.067 | 113.0 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 1> | 0.069 | 181.6 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 1> | 0.070 | 154.2 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 1> | 0.071 | 136.2 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 0.071 | 116.5 |
BN (mp-984) | <1 0 0> | <1 1 0> | 0.072 | 115.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
227 | 114 | 159 | 0 | 0 | 0 |
114 | 228 | 115 | 0 | 0 | 0 |
159 | 115 | 122 | 0 | 0 | 0 |
0 | 0 | 0 | -12 | 0 | 0 |
0 | 0 | 0 | 0 | 62 | 0 |
0 | 0 | 0 | 0 | 0 | 54 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
113.5 | 34.4 | -180.6 | 0 | 0 | 0 |
34.4 | 18.8 | -62.6 | 0 | 0 | 0 |
-180.6 | -62.6 | 303 | 0 | 0 | 0 |
0 | 0 | 0 | -83.6 | 0 | 0 |
0 | 0 | 0 | 0 | 16.2 | 0 |
0 | 0 | 0 | 0 | 0 | 18.6 |
Shear Modulus GV33 GPa |
Bulk Modulus KV150 GPa |
Shear Modulus GR6 GPa |
Bulk Modulus KR57 GPa |
Shear Modulus GVRH20 GPa |
Bulk Modulus KVRH103 GPa |
Elastic Anisotropy23.62 |
Poisson's Ratio0.41 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrLaMg6 (mp-1099316) | 0.3989 | 0.168 | 3 |
CeMg6V (mp-1099311) | 0.4311 | 0.225 | 3 |
MgZn (mp-978268) | 0.3285 | 0.025 | 2 |
Ho2Mg (mp-863701) | 0.3191 | 0.004 | 2 |
Tm2Mg (mp-865323) | 0.3310 | 0.000 | 2 |
MgSb (mp-1094534) | 0.3206 | 0.241 | 2 |
MgBi2 (mp-1038792) | 0.2728 | 0.111 | 2 |
Mn (mp-542909) | 0.4741 | 0.055 | 1 |
N2 (mp-672234) | 0.5423 | 0.000 | 1 |
W (mp-1065340) | 0.3039 | 0.491 | 1 |
Cd (mp-94) | 0.6903 | 0.000 | 1 |
Cs (mp-1012110) | 0.5324 | 0.046 | 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-7.2163 eV |
Corrected Energy-28.8651 eV
-28.8651 eV = -28.8651 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)