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-0.892 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. |
Density2.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.090 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 208.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 164.7 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 156.5 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 248.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 124.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 124.4 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 156.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 208.0 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 124.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 171.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 138.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 245.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 291.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 311.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 122.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 294.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 124.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 215.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 93.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 219.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 137.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 291.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 208.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 329.3 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 311.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 137.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 93.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 166.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 196.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 73.6 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 291.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 261.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 220.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 171.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 124.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 196.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 137.2 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 344.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 137.2 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 93.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 171.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 171.8 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 107.6 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 281.7 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 261.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 247.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 54.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 247.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 219.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 249.6 |
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.99 | 0.00 | -0.34 |
0.00 | 3.58 | 0.00 |
-0.34 | 0.00 | 2.93 |
Dielectric Tensor εij (total) |
||
---|---|---|
2.42 | 0.00 | -1.36 |
0.00 | 6.69 | 0.00 |
-1.36 | 0.00 | 6.30 |
Polycrystalline dielectric constant
εpoly∞
2.83
|
Polycrystalline dielectric constant
εpoly
5.14
|
Refractive Index n1.68 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BrClO (mp-755831) | 0.6399 | 0.135 | 3 |
HBr (mp-32684) | 0.6026 | 0.023 | 2 |
Cl2 (mp-570778) | 0.6881 | 0.000 | 1 |
Cl2 (mp-1008394) | 0.7250 | 0.000 | 1 |
Cl2 (mp-22848) | 0.7183 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cl F |
Final Energy/Atom-2.2289 eV |
Corrected Energy-17.8312 eV
-17.8312 eV = -17.8312 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)