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-0.640 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density8.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiRu |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationES†
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Crossing TypeLine
|
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] |
---|---|---|---|---|
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.002 | 73.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.002 | 24.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.002 | 17.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.003 | 43.2 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.003 | 59.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.007 | 43.2 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.011 | 110.0 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.012 | 77.8 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 0.030 | 134.5 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.035 | 110.0 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.038 | 77.8 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.043 | 216.1 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.048 | 24.4 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.052 | 17.3 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.053 | 112.4 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.059 | 250.7 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 0.061 | 209.6 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.064 | 110.0 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 1> | 0.069 | 224.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.070 | 77.8 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 0.077 | 181.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.077 | 194.6 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 0> | 0.084 | 158.9 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.086 | 36.7 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.089 | 59.9 |
GaTe (mp-542812) | <1 0 1> | <1 1 0> | 0.094 | 97.8 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 0.104 | 104.8 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.111 | 302.5 |
SiC (mp-11714) | <1 0 1> | <1 1 1> | 0.130 | 224.6 |
WS2 (mp-224) | <1 1 1> | <1 1 1> | 0.134 | 239.5 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.145 | 181.5 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.147 | 110.0 |
ZrO2 (mp-2858) | <1 1 1> | <1 1 0> | 0.149 | 256.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 0.154 | 194.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.159 | 250.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.161 | 194.6 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 0.166 | 224.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.168 | 224.7 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.171 | 268.9 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.171 | 44.9 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.173 | 224.7 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.173 | 112.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.174 | 268.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.192 | 85.6 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.196 | 190.2 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.201 | 77.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 0.204 | 281.1 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 0.209 | 216.1 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.210 | 110.0 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 0.214 | 267.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
484 | 130 | 130 | 0 | 0 | 0 |
130 | 484 | 130 | 0 | 0 | 0 |
130 | 130 | 484 | 0 | 0 | 0 |
0 | 0 | 0 | 74 | 0 | 0 |
0 | 0 | 0 | 0 | 74 | 0 |
0 | 0 | 0 | 0 | 0 | 74 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.3 | -0.5 | -0.5 | 0 | 0 | 0 |
-0.5 | 2.3 | -0.5 | 0 | 0 | 0 |
-0.5 | -0.5 | 2.3 | 0 | 0 | 0 |
0 | 0 | 0 | 13.6 | 0 | 0 |
0 | 0 | 0 | 0 | 13.6 | 0 |
0 | 0 | 0 | 0 | 0 | 13.6 |
Shear Modulus GV115 GPa |
Bulk Modulus KV248 GPa |
Shear Modulus GR96 GPa |
Bulk Modulus KR248 GPa |
Shear Modulus GVRH105 GPa |
Bulk Modulus KVRH248 GPa |
Elastic Anisotropy0.99 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Be2ReCl (mp-631496) | 0.0000 | 1.862 | 3 |
GaAs2W (mp-631565) | 0.0000 | 0.890 | 3 |
HfGeB2 (mp-631549) | 0.0000 | 2.044 | 3 |
PrCdAu2 (mp-867176) | 0.0000 | 0.000 | 3 |
LiLa2Ru (mp-867905) | 0.0000 | 0.078 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.344 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.164 | 4 |
ZrPt (mp-11554) | 0.0000 | 0.180 | 2 |
NaH (mp-1009220) | 0.0000 | 0.157 | 2 |
LiTl (mp-934) | 0.0000 | 0.000 | 2 |
AlOs (mp-875) | 0.0000 | 0.021 | 2 |
TlI (mp-23197) | 0.0000 | 0.052 | 2 |
Xe (mp-979285) | 0.0000 | 0.002 | 1 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Ru_pv |
Final Energy/Atom-7.9892 eV |
Corrected Energy-15.9785 eV
-15.9785 eV = -15.9785 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)