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-0.894 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. |
Density5.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.558 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 331.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 305.7 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 202.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 265.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 331.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 152.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 132.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 265.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 331.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 331.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 174.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 219.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 261.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 229.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 202.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 87.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 331.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 305.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 174.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 305.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 229.2 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 261.6 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 261.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 229.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 197.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 265.1 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 296.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 331.3 |
GaSe (mp-1943) | <0 0 1> | <1 1 -1> | 237.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 76.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 305.7 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 261.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 87.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 305.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 331.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 305.7 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 331.3 |
TeO2 (mp-2125) | <1 1 1> | <0 1 0> | 198.8 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 331.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 152.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 174.4 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 261.7 |
C (mp-66) | <1 1 0> | <0 1 0> | 331.3 |
C (mp-66) | <1 1 1> | <1 0 0> | 87.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 219.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 152.8 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 132.5 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 265.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 229.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 132.5 |
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
12.39 | 0.00 | 0.23 |
0.00 | 10.71 | 0.00 |
0.23 | 0.00 | 12.54 |
Dielectric Tensor εij (total) |
||
---|---|---|
22.67 | 0.00 | 0.43 |
0.00 | 17.63 | 0.00 |
0.43 | 0.00 | 19.94 |
Polycrystalline dielectric constant
εpoly∞
11.88
|
Polycrystalline dielectric constant
εpoly
20.08
|
Refractive Index n3.45 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Ge_d As |
Final Energy/Atom-4.4496 eV |
Corrected Energy-88.9915 eV
-88.9915 eV = -88.9915 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)