Final Magnetic Moment0.001 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-0.364 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. |
Density3.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.343 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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) | <1 1 0> | <0 1 0> | 247.6 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 177.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 346.7 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 198.1 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 234.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 49.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 83.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 148.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 335.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 125.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 83.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 266.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 234.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 324.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 88.7 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 185.1 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 324.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 312.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 167.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 83.8 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 324.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 266.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 234.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 234.6 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 198.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 234.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 234.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 346.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 156.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 234.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 277.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 125.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 234.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 167.5 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 194.6 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 277.7 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 83.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 293.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 277.7 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 266.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 234.6 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 259.4 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 194.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 335.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 198.1 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 194.6 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 259.4 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 198.1 |
BN (mp-984) | <1 0 0> | <0 1 1> | 194.6 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 259.4 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
16.22 | 0.00 | 0.00 |
0.00 | 14.94 | 0.00 |
0.00 | 0.00 | 19.46 |
Dielectric Tensor εij (total) |
||
---|---|---|
31.30 | 0.00 | 0.00 |
0.00 | 26.34 | 0.00 |
0.00 | 0.00 | 38.85 |
Polycrystalline dielectric constant
εpoly∞
16.87
|
Polycrystalline dielectric constant
εpoly
32.16
|
Refractive Index n4.11 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KRbS (mp-28760) | 0.2878 | 0.008 | 3 |
SrCaGe (mp-12418) | 0.3283 | 0.000 | 3 |
MoPRu (mp-22451) | 0.3009 | 0.000 | 3 |
VAsRh (mp-934092) | 0.2757 | 0.002 | 3 |
VAsRh (mp-20395) | 0.2749 | 0.002 | 3 |
Na2LiGaAs2 (mp-9722) | 0.5951 | 0.000 | 4 |
Na2LiAlP2 (mp-9719) | 0.6915 | 0.000 | 4 |
KNa4SnSb3 (mp-6758) | 0.5531 | 0.005 | 4 |
K3Na2SnBi3 (mp-568329) | 0.6294 | 0.000 | 4 |
K2NaInSb2 (mp-505767) | 0.6552 | 0.000 | 4 |
Ba2Si (mp-9905) | 0.1568 | 0.000 | 2 |
Ca2Si (mp-2517) | 0.1379 | 0.000 | 2 |
Ba2Ge (mp-13922) | 0.1718 | 0.000 | 2 |
Sr2Ge (mp-2576) | 0.0282 | 0.000 | 2 |
Ca2Ge (mp-304) | 0.1284 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Si |
Final Energy/Atom-3.2982 eV |
Corrected Energy-39.5786 eV
-39.5786 eV = -39.5786 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)