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-0.364 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density3.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrSi2 |
Band Gap0.053 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 MauguinP4132 [213] |
HallP 4bd 2ab 3 |
Point Group432 |
Crystal Systemcubic |
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.
Apply Gaussian smoothing:
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> | 74.6 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 304.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 182.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 243.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 304.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 121.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 121.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 172.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 182.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 258.5 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 223.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 301.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 243.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 43.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 344.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 215.4 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 304.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 60.9 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 74.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 182.8 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 223.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 344.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 172.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 182.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 215.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 182.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 215.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 86.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 182.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 243.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 215.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 243.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 344.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 43.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 60.9 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 74.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 298.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 86.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 223.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 215.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 301.6 |
BN (mp-984) | <1 0 1> | <1 1 1> | 223.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 215.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 215.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 172.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 182.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 344.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 215.4 |
Al (mp-134) | <1 1 0> | <1 1 0> | 182.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 243.7 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.00000 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.00 | 0.00 | 0.00 |
0.00 | 1.00 | 0.00 |
0.00 | 0.00 | 1.00 |
Dielectric Tensor εij (total) |
||
---|---|---|
18.87 | 0.00 | 0.00 |
0.00 | 18.87 | 0.00 |
0.00 | 0.00 | 18.87 |
Polycrystalline dielectric constant
εpoly∞
1.00
|
Polycrystalline dielectric constant
εpoly
18.87
|
Refractive Index n1.00 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Si |
Final Energy/Atom-4.5426 eV |
Corrected Energy-54.5116 eV
-54.5116 eV = -54.5116 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)