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-0.634 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. |
Density6.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.549 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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 0 0> | <0 0 1> | 150.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 301.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 301.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 310.7 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 239.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 251.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 248.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 62.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 310.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 310.7 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 186.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 301.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 248.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 62.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 251.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 310.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 112.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 118.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 201.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 251.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 239.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 251.2 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 112.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 159.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 310.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 159.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 319.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 310.7 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 112.3 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 239.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 159.8 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 319.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 200.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 310.7 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 239.7 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 248.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 248.6 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 310.7 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 224.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 310.7 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 200.9 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 201.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 201.0 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 251.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 239.7 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 256.8 |
MoS2 (mp-1434) | <1 1 0> | <0 1 1> | 239.7 |
MoS2 (mp-1434) | <1 1 1> | <0 1 1> | 239.7 |
Al (mp-134) | <1 1 0> | <0 1 1> | 159.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 201.0 |
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) |
||
---|---|---|
21.82 | 0.00 | 0.00 |
0.00 | 19.82 | 0.00 |
0.00 | 0.00 | 19.69 |
Dielectric Tensor εij (total) |
||
---|---|---|
92.11 | 0.00 | 0.00 |
0.00 | 65.37 | 0.00 |
0.00 | 0.00 | 48.79 |
Polycrystalline dielectric constant
εpoly∞
20.44
|
Polycrystalline dielectric constant
εpoly
68.76
|
Refractive Index n4.52 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
K3SnSb3 (mp-675476) | 0.7217 | 0.092 | 3 |
Pr3RuCl3 (mp-639135) | 0.7058 | 0.000 | 3 |
Ca3AlSb3 (mvc-16396) | 0.7144 | 0.000 | 3 |
K2ZrTe3 (mp-29602) | 0.6715 | 0.000 | 3 |
Ca3(AlAs2)2 (mp-28304) | 0.6853 | 0.118 | 3 |
Na2Zr(CuS2)2 (mp-556536) | 0.6499 | 0.000 | 4 |
Si3Ru2 (mp-669501) | 0.5798 | 0.235 | 2 |
Ge3Ru2 (mp-21945) | 0.2128 | 0.000 | 2 |
Mg4Si3 (mp-1074396) | 0.6565 | 0.346 | 2 |
Si3Os2 (mp-16608) | 0.1006 | 0.000 | 2 |
Ge3Os2 (mp-16610) | 0.1116 | 0.004 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Ru_pv |
Final Energy/Atom-7.5992 eV |
Corrected Energy-303.9680 eV
-303.9680 eV = -303.9680 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)