Final Magnetic Moment0.013 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-1.338 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. |
Density4.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.207 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 MauguinP6122 [178] |
HallP 61 2 (0 0 1) |
Point Group622 |
Crystal Systemhexagonal |
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> | 303.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 163.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 210.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 374.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 350.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 374.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 240.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 350.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 163.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 163.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 116.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 280.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 70.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 280.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 187.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 327.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 327.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 280.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 350.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 327.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 280.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 70.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 240.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 116.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 280.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 70.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 163.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 374.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 210.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 350.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 210.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 160.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 160.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 303.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 210.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 160.3 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 160.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 374.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 374.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 93.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 70.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 163.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 70.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 210.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 23.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 280.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 163.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 374.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 140.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 167.0 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiNiO6 (mp-675105) | 0.6431 | 0.572 | 3 |
LiMnF5 (mp-764354) | 0.6681 | 0.239 | 3 |
AgPdF6 (mp-31215) | 0.5942 | 0.000 | 3 |
ZrSnCl6 (mp-29018) | 0.6351 | 0.023 | 3 |
TiNiO6 (mp-33738) | 0.6641 | 0.572 | 3 |
WF4 (mvc-14582) | 0.7244 | 0.060 | 2 |
MnF3 (mp-766789) | 0.7059 | 0.364 | 2 |
Te2O5 (mp-12177) | 0.7452 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag F |
Final Energy/Atom-3.1119 eV |
Corrected Energy-74.6863 eV
-74.6863 eV = -74.6863 eV (uncorrected energy)
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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)