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-2.724 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. |
Density4.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.779 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/m [176] |
Hall-P 6c |
Point Group6/m |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 335.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 249.3 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 108.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 272.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 377.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 270.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 272.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 62.9 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 266.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 209.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 272.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 259.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 62.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 270.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 335.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 83.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 230.6 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 259.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 83.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 314.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 216.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 146.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 104.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 146.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 272.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 146.8 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 266.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 314.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 146.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 209.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 21.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 249.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 104.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 335.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 266.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 167.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 249.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 216.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 188.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 377.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 270.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 62.9 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 324.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 349.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 188.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 199.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 272.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 83.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 146.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 188.7 |
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) |
||
---|---|---|
2.99 | 0.00 | 0.00 |
0.00 | 2.99 | 0.00 |
0.00 | 0.00 | 2.58 |
Dielectric Tensor εij (total) |
||
---|---|---|
14.24 | 0.00 | 0.00 |
0.00 | 14.24 | 0.00 |
0.00 | 0.00 | 10.05 |
Polycrystalline dielectric constant
εpoly∞
2.85
|
Polycrystalline dielectric constant
εpoly
12.84
|
Refractive Index n1.69 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Zn C O F |
Final Energy/Atom-6.2215 eV |
Corrected Energy-105.5136 eV
Uncorrected energy = -99.5436 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Composition-based energy adjustment (-0.462 eV/atom x 4.0 atoms) = -1.8480 eV
Corrected energy = -105.5136 eV
|
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)