Final Magnetic Moment0.000 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-0.454 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.047 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. |
Density6.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiNi |
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 MauguinPmmn [59] |
HallP 2 2ab 1ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 126.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 216.0 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 123.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 123.4 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 104.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 138.9 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 110.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 156.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 108.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 91.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 123.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 207.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 128.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 91.6 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 231.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 168.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 326.2 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 210.1 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 18.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 69.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 77.2 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 121.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 187.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 128.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 55.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 71.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 99.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 158.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 123.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 59.3 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 210.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 55.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 91.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 91.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 91.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 55.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 316.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 138.9 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 114.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 158.2 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 128.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 128.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 91.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 231.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 128.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 69.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 55.0 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 110.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 169.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 128.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
217 | 126 | 182 | 0 | 0 | 0 |
126 | 392 | 142 | 0 | 0 | 0 |
182 | 142 | 222 | 0 | 0 | 0 |
0 | 0 | 0 | 115 | 0 | 0 |
0 | 0 | 0 | 0 | 118 | 0 |
0 | 0 | 0 | 0 | 0 | 121 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.9 | -0.5 | -11.9 | 0 | 0 | 0 |
-0.5 | 3.3 | -1.7 | 0 | 0 | 0 |
-11.9 | -1.7 | 15.4 | 0 | 0 | 0 |
0 | 0 | 0 | 8.7 | 0 | 0 |
0 | 0 | 0 | 0 | 8.5 | 0 |
0 | 0 | 0 | 0 | 0 | 8.3 |
Shear Modulus GV96 GPa |
Bulk Modulus KV192 GPa |
Shear Modulus GR56 GPa |
Bulk Modulus KR187 GPa |
Shear Modulus GVRH76 GPa |
Bulk Modulus KVRH189 GPa |
Elastic Anisotropy3.60 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
InSb (mp-569020) | 0.6154 | 0.138 | 2 |
ZrS (mp-7859) | 0.6659 | 0.000 | 2 |
CeSe2 (mp-1080340) | 0.6733 | 0.198 | 2 |
ZrSn (mp-1094528) | 0.7263 | 0.174 | 2 |
MgSb (mp-1094715) | 0.6891 | 0.122 | 2 |
Cs (mp-672241) | 0.4168 | 0.065 | 1 |
Si (mp-92) | 0.7220 | 0.292 | 1 |
Ge (mp-78) | 0.7245 | 0.227 | 1 |
Hg (mp-1096992) | 0.4012 | 0.028 | 1 |
Sn (mp-84) | 0.7232 | 0.018 | 1 |
Explore more synthesis descriptions for materials of composition SiNi.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Ni_pv |
Final Energy/Atom-6.0559 eV |
Corrected Energy-24.2236 eV
-24.2236 eV = -24.2236 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)