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-1.429 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. |
Density1.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.780 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 208.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 342.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 244.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 195.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 342.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 278.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 92.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 195.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 92.3 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 115.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 244.9 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 1> | 255.3 |
Al (mp-134) | <1 0 0> | <0 1 0> | 278.5 |
Al (mp-134) | <1 1 0> | <1 0 0> | 92.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 342.8 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 184.5 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 276.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 146.9 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 125.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 195.9 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 195.9 |
LaF3 (mp-905) | <1 1 1> | <0 0 1> | 98.0 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 146.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 146.9 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 278.5 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 92.3 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 195.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 184.5 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 276.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 342.8 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 184.5 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 342.8 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 208.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 251.0 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 92.3 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 115.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 92.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 146.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 342.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 276.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 342.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 146.9 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 208.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 342.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 278.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 92.3 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 278.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 92.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 184.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 244.9 |
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 |
---|---|---|---|
H5N2F (mp-27235) | 0.6686 | 0.147 | 3 |
BePbF4 (mp-672214) | 0.6434 | 0.041 | 3 |
H4NF (mp-730190) | 0.6051 | 0.032 | 3 |
Be(HO)2 (mp-697136) | 0.6673 | 0.010 | 3 |
Zn(HO)2 (mp-625230) | 0.6680 | 0.041 | 3 |
P2H16N4O7 (mp-703476) | 0.4730 | 0.000 | 4 |
PH11(NO2)2 (mp-721182) | 0.4560 | 0.000 | 4 |
PH6NO2 (mp-760489) | 0.5522 | 0.018 | 4 |
PH6(NO)2 (mp-706622) | 0.5398 | 0.015 | 4 |
BH3NF4 (mp-697120) | 0.5462 | 0.047 | 4 |
PBr5 (mp-22874) | 0.7078 | 0.000 | 2 |
LiBeH5(NF2)2 (mp-721303) | 0.4651 | 0.080 | 5 |
LiH5S(NO2)2 (mp-504426) | 0.4717 | 0.088 | 5 |
LiBeH4NF4 (mp-706611) | 0.5092 | 0.025 | 5 |
LiH4SNO4 (mp-557560) | 0.4811 | 0.009 | 5 |
PH10N2O4F (mp-24363) | 0.4200 | 0.013 | 5 |
KLiPH2O4F (mp-690708) | 0.7276 | 0.038 | 6 |
H2C2S3N2(OF)6 (mp-723065) | 0.7435 | 0.226 | 6 |
LiPH4NO3F (mp-720554) | 0.5751 | 0.015 | 6 |
ZnGaP2H4NO8 (mp-721013) | 0.7018 | 0.009 | 6 |
LiBeH8CNOF4 (mp-560581) | 0.6735 | 0.038 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P H N O F |
Final Energy/Atom-5.5214 eV |
Corrected Energy-344.2656 eV
Uncorrected energy = -331.2856 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-0.361 eV/atom x 8.0 atoms) = -2.8880 eV
Composition-based energy adjustment (-0.462 eV/atom x 4.0 atoms) = -1.8480 eV
Corrected energy = -344.2656 eV
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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)