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-2.143 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density2.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKPS3 + KPO3 |
Band Gap4.186 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <1 0 1> | <0 0 1> | 278.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 92.9 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 113.6 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 194.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 278.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 92.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 92.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 113.6 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 194.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 92.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 278.7 |
InP (mp-20351) | <1 1 0> | <0 1 1> | 146.8 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 182.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 227.2 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 278.7 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 157.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 92.9 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 182.7 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 278.7 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 157.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 278.7 |
TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 194.1 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 227.2 |
PbSe (mp-2201) | <1 0 0> | <1 1 0> | 194.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 113.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 227.2 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 227.2 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 278.7 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 92.9 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 92.9 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 278.7 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 1> | 182.7 |
Au (mp-81) | <1 0 0> | <0 0 1> | 278.7 |
CdSe (mp-2691) | <1 0 0> | <1 1 0> | 194.1 |
WS2 (mp-224) | <1 0 0> | <0 1 0> | 227.2 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 157.3 |
Au (mp-81) | <1 1 0> | <0 1 1> | 146.8 |
WS2 (mp-224) | <1 0 1> | <0 1 0> | 227.2 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 92.9 |
NaCl (mp-22862) | <1 1 1> | <0 1 0> | 113.6 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 146.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 278.7 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 185.8 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 0 1> | 92.9 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 182.7 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 182.7 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 92.9 |
Ge (mp-32) | <1 1 1> | <0 1 0> | 113.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 92.9 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 157.3 |
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 |
---|---|---|---|
BaSiO3 (mp-7339) | 0.4914 | 0.022 | 3 |
KGa2Cl7 (mp-680577) | 0.5394 | 0.006 | 3 |
Na2Cr4O13 (mp-780181) | 0.5710 | 0.090 | 3 |
Tl2Cr2O7 (mp-31704) | 0.5088 | 0.055 | 3 |
Li2Cr3O10 (mp-772426) | 0.5756 | 0.098 | 3 |
BAsPbO5 (mp-22430) | 0.6472 | 0.004 | 4 |
K2P2O5F2 (mp-558480) | 0.5296 | 0.000 | 4 |
K2CrSO7 (mp-565687) | 0.5778 | 0.000 | 4 |
KCrIO6 (mp-566379) | 0.5757 | 0.002 | 4 |
KVTeO5 (mp-19699) | 0.5559 | 0.000 | 4 |
SeO3 (mp-27519) | 0.6639 | 0.018 | 2 |
Re2O7 (mvc-7040) | 0.6803 | 0.039 | 2 |
P2O5 (mp-2452) | 0.7323 | 0.000 | 2 |
TlZnSClO4 (mp-23146) | 0.5466 | 0.000 | 5 |
RbZnSClO4 (mp-559540) | 0.6054 | 0.000 | 5 |
LiAlH16(CN)4 (mp-698470) | 0.6815 | 0.117 | 5 |
SrMgSn(PO4)2 (mvc-2716) | 0.6552 | 0.077 | 5 |
SrZnSn(PO4)2 (mvc-2777) | 0.6556 | 0.080 | 5 |
SiBHC3NCl2 (mp-698440) | 0.6555 | 0.908 | 6 |
H10C5S2N2(O2F3)2 (mp-708184) | 0.6816 | 0.312 | 6 |
NaSnPHO4F (mp-766448) | 0.6760 | 0.015 | 6 |
Rb2LiC3S3(OF)9 (mp-555189) | 0.7088 | 0.129 | 6 |
CsC2S2N(O2F3)2 (mp-573066) | 0.7011 | 0.180 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv P S O |
Final Energy/Atom-5.8406 eV |
Corrected Energy-375.2510 eV
-375.2510 eV = -350.4345 eV (uncorrected energy) - 24.8165 eV (MP Anion Correction)
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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)