Final Magnetic Moment0.002 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-0.396 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density6.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 196.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 235.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 1> | 252.3 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 81.2 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 147.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 146.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 172.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 97.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 47.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 224.2 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 182.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 150.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 94.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 219.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 109.6 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 81.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 94.4 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 126.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 283.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 305.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 165.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 235.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 287.7 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 217.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 150.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 81.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 142.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 246.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 106.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 94.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 129.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 162.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 47.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 235.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 188.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 224.2 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 73.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 106.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 200.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 97.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 47.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 165.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 47.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 114.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 -1> | 171.4 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 205.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 224.2 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 224.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 150.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 178.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
246 | 131 | 96 | 0 | -4 | 0 |
131 | 236 | 130 | -0 | -2 | 0 |
96 | 130 | 196 | -0 | -2 | 0 |
0 | -0 | -0 | 84 | 0 | -1 |
-4 | -2 | -2 | 0 | 5 | 0 |
0 | 0 | 0 | -1 | 0 | 92 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6 | -2.6 | -1.1 | 0 | 3.1 | 0 |
-2.6 | 7.9 | -3.9 | 0 | -0.1 | 0 |
-1.1 | -3.9 | 8.3 | 0 | 0.3 | 0 |
0 | 0 | 0 | 11.9 | 0 | 0.2 |
3.1 | -0.1 | 0.3 | 0 | 204.5 | 0 |
0 | 0 | 0 | 0.2 | 0 | 10.9 |
Shear Modulus GV58 GPa |
Bulk Modulus KV155 GPa |
Shear Modulus GR19 GPa |
Bulk Modulus KR150 GPa |
Shear Modulus GVRH38 GPa |
Bulk Modulus KVRH152 GPa |
Elastic Anisotropy10.41 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeGaPd2 (mp-639863) | 0.6818 | 0.000 | 3 |
ZrRh (mp-669917) | 0.5394 | 0.000 | 2 |
HfIr (mp-1007786) | 0.6719 | 0.000 | 2 |
YAl (mp-11228) | 0.7141 | 0.005 | 2 |
TiNi (mp-1067248) | 0.7207 | 0.002 | 2 |
ZrPd (mp-13495) | 0.7136 | 0.000 | 2 |
Si (mp-1001113) | 0.7347 | 0.488 | 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-7.2337 eV |
Corrected Energy-28.9347 eV
-28.9347 eV = -28.9347 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)