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-0.095 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.372 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. |
Density3.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrSi |
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 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 25.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 143.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 75.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 122.7 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 125.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 28.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 40.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 130.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 159.1 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 204.6 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 25.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 143.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 202.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 81.8 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 200.4 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 260.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 184.1 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 175.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 318.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 61.4 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 75.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 188.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 163.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 86.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 217.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 61.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 61.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 184.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 217.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 130.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 72.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 163.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 300.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 81.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 143.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 163.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 184.1 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 175.4 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 125.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 130.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 325.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 300.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 163.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 274.8 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 327.3 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 175.4 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 225.0 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 286.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 130.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 184.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
39 | 47 | 47 | 0 | 0 | 0 |
47 | 39 | 47 | 0 | 0 | 0 |
47 | 47 | 39 | 0 | 0 | 0 |
0 | 0 | 0 | 31 | 0 | 0 |
0 | 0 | 0 | 0 | 31 | 0 |
0 | 0 | 0 | 0 | 0 | 31 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-79.9 | 43.7 | 43.4 | 0 | 0 | 0 |
43.7 | -79.9 | 43.4 | 0 | 0 | 0 |
43.4 | 43.4 | -78.8 | 0 | 0 | 0 |
0 | 0 | 0 | 31.8 | 0 | 0 |
0 | 0 | 0 | 0 | 31.8 | 0 |
0 | 0 | 0 | 0 | 0 | 32 |
Shear Modulus GV17 GPa |
Bulk Modulus KV44 GPa |
Shear Modulus GR-13 GPa |
Bulk Modulus KR44 GPa |
Shear Modulus GVRH2 GPa |
Bulk Modulus KVRH44 GPa |
Elastic Anisotropy-11.82 |
Poisson's Ratio0.47 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbEuIn2 (mp-977365) | 0.0125 | 1.390 | 3 |
GdInPd2 (mp-624070) | 0.0161 | 1.273 | 3 |
NaEu2Sn (mp-866536) | 0.0065 | 0.154 | 3 |
Li2GdTl (mp-865349) | 0.0149 | 0.000 | 3 |
MnGaNi2 (mp-1064170) | 0.0115 | 0.008 | 3 |
VFeCoGe (mp-1063914) | 0.0363 | 0.000 | 4 |
TiFeCoAs (mp-998974) | 0.0363 | 0.236 | 4 |
TiGaFeCo (mp-998964) | 0.0363 | 0.000 | 4 |
TiFeCoSi (mp-998971) | 0.0363 | 0.029 | 4 |
TiFeCoGe (mp-1018012) | 0.0363 | 0.028 | 4 |
AcMg3 (mp-984785) | 0.0038 | 0.009 | 2 |
SrH3 (mp-978856) | 0.0038 | 0.347 | 2 |
MnRh (mp-417) | 0.0000 | 0.000 | 2 |
AlFe (mp-985577) | 0.0007 | 0.000 | 2 |
VRu (mp-1395) | 0.0000 | 0.000 | 2 |
Cu (mp-998890) | 0.0363 | 0.037 | 1 |
Kr (mp-974400) | 0.0363 | 0.002 | 1 |
H2 (mp-632250) | 0.0363 | 0.000 | 1 |
Ge (mp-998883) | 0.0363 | 0.340 | 1 |
S (mp-1063988) | 0.0175 | 1.137 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Si |
Final Energy/Atom-3.6513 eV |
Corrected Energy-7.3027 eV
-7.3027 eV = -7.3027 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)