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-0.486 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. |
Density4.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.399 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 222.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 234.9 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 283.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 299.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 293.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 222.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 99.9 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 115.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 222.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 124.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 283.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 222.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 293.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 176.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 293.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 222.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 148.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 176.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 176.2 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 58.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 176.2 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 124.4 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 248.8 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 124.4 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 222.3 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 0> | 124.4 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 176.2 |
InSb (mp-20012) | <1 1 0> | <0 1 1> | 189.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 234.9 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 296.4 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 222.3 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 0> | 222.3 |
SiC (mp-11714) | <1 0 1> | <1 0 1> | 231.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 293.6 |
Si (mp-149) | <1 0 0> | <1 0 0> | 299.8 |
C (mp-48) | <0 0 1> | <0 1 0> | 74.1 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 199.9 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 0> | 296.4 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 176.2 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 1> | 115.9 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 234.9 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 124.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 176.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 283.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 124.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 222.3 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 283.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 176.2 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 189.1 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 199.9 |
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) |
||
---|---|---|
18.11 | 0.00 | 0.00 |
0.00 | 17.87 | 0.00 |
0.00 | 0.00 | 16.54 |
Dielectric Tensor εij (total) |
||
---|---|---|
27.43 | 0.00 | 0.00 |
0.00 | 25.92 | 0.00 |
0.00 | 0.00 | 23.86 |
Polycrystalline dielectric constant
εpoly∞
17.50
|
Polycrystalline dielectric constant
εpoly
25.74
|
Refractive Index n4.18 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbAgSb (mp-9440) | 0.6708 | 0.000 | 3 |
MnGeRh (mp-18649) | 0.6757 | 0.000 | 3 |
YbFeGe (mp-628705) | 0.6991 | 0.205 | 3 |
TiSiRu (mp-11560) | 0.6937 | 0.000 | 3 |
LiCaAs (mp-1095289) | 0.6949 | 0.000 | 3 |
MgSi (mp-1073754) | 0.6149 | 0.157 | 2 |
Mg2Si (mp-1074720) | 0.5901 | 0.188 | 2 |
BaGe2 (mp-2139) | 0.1483 | 0.000 | 2 |
BaSi2 (mp-1477) | 0.2730 | 0.000 | 2 |
Mg3Si2 (mp-1075851) | 0.6323 | 0.197 | 2 |
Rb (mp-640416) | 0.6531 | 0.057 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Ge_d |
Final Energy/Atom-4.1274 eV |
Corrected Energy-99.0588 eV
-99.0588 eV = -99.0588 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)