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-2.415 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. |
Density2.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.628 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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 0> | 275.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 214.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 196.6 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 249.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.5 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 224.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 196.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 214.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 348.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 224.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 214.3 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 249.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 68.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 244.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 204.3 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 348.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 91.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 224.0 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 224.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 214.3 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 348.8 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 224.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 275.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 196.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 199.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 249.2 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 249.2 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 348.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 153.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 118.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 30.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 299.0 |
Te2W (mp-22693) | <1 1 0> | <1 1 1> | 224.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 153.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 353.9 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 314.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 214.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 214.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 224.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 275.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 153.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 122.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 30.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 122.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 196.6 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 118.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 157.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 353.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 214.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 235.9 |
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.79 | -0.00 | 0.00 |
-0.00 | 1.79 | -0.00 |
0.00 | 0.00 | 1.86 |
Dielectric Tensor εij (total) |
||
---|---|---|
2.27 | -0.00 | 0.00 |
-0.00 | 2.27 | -0.00 |
0.00 | 0.00 | 2.52 |
Polycrystalline dielectric constant
εpoly∞
1.82
|
Polycrystalline dielectric constant
εpoly
2.35
|
Refractive Index n1.35 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: As F |
Final Energy/Atom-4.3754 eV |
Corrected Energy-52.5052 eV
-52.5052 eV = -52.5052 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)