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-4.081 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.171 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. |
Density4.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrF2 |
Band Gap5.938 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 0> | 73.1 |
C (mp-48) | <1 0 0> | <1 1 0> | 168.9 |
C (mp-48) | <1 0 1> | <1 0 1> | 228.7 |
C (mp-48) | <1 1 1> | <0 0 1> | 164.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 104.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 238.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 59.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 219.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 195.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 48.8 |
C (mp-48) | <1 1 0> | <1 0 0> | 97.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 219.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 121.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 59.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 313.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 219.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 194.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 268.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 168.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 253.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 219.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 313.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 219.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 283.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 194.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 219.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 168.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 313.5 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 223.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 48.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 59.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 24.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 97.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 298.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 337.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 219.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 194.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 170.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 219.4 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 219.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 168.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 48.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 170.6 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 48.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 59.7 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 121.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 85.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 292.5 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 295.5 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 223.9 |
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 |
---|---|---|---|
CaHgPb (mp-20879) | 0.2820 | 0.076 | 3 |
YbHgPb (mp-571493) | 0.1388 | 0.080 | 3 |
SmTlCd (mp-1019255) | 0.3116 | 0.002 | 3 |
CeTlCd (mp-1018668) | 0.1353 | 0.045 | 3 |
CeInCu (mp-1077348) | 0.2465 | 0.133 | 3 |
Co2As (mp-22210) | 0.0193 | 0.253 | 2 |
LaCd2 (mp-1062371) | 0.0143 | 0.000 | 2 |
YbHg2 (mp-570749) | 0.0218 | 0.025 | 2 |
Cs2Pt (mp-13548) | 0.0358 | 0.041 | 2 |
DyHg2 (mp-1062437) | 0.0147 | 0.015 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv F |
Final Energy/Atom-5.5911 eV |
Corrected Energy-33.5465 eV
-33.5465 eV = -33.5465 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)