Final Magnetic Moment2.969 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.709 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. |
Density2.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.127 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 MauguinPcca [54] |
Hall-P 2a 2ac |
Point Groupmmm |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 0> | 234.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 319.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 191.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 133.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 191.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 319.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 191.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 255.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 319.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 191.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 64.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 319.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 191.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 133.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 191.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 255.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 319.8 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 133.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 117.3 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 117.3 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 319.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 319.8 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 255.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 319.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 191.9 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 117.3 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 191.9 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 64.0 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 319.8 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 191.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 255.9 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 117.3 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 319.8 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 319.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 319.8 |
Al (mp-134) | <1 1 0> | <0 1 0> | 117.3 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 319.8 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 319.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 1> | 133.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 255.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 319.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 127.9 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 64.0 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 234.7 |
Au (mp-81) | <1 0 0> | <0 0 1> | 319.8 |
Au (mp-81) | <1 1 0> | <0 0 1> | 191.9 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 319.8 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 319.8 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 319.8 |
C (mp-48) | <1 0 1> | <0 0 1> | 255.9 |
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 |
---|---|---|---|
SbBrF8 (mp-27308) | 0.3810 | 0.000 | 3 |
SbClF8 (mp-27314) | 0.3998 | 0.000 | 3 |
NbClF8 (mp-649253) | 0.4056 | 0.000 | 3 |
TaClF8 (mp-28185) | 0.3667 | 0.000 | 3 |
BiClF8 (mp-28194) | 0.2940 | 0.001 | 3 |
Ba2Cr2CuF14 (mvc-13241) | 0.5777 | 0.035 | 4 |
ReTe7O7F32 (mp-649107) | 0.6157 | 0.027 | 4 |
Sb2IBr2F11 (mp-560928) | 0.5674 | 0.000 | 4 |
Ba2Ti2CuF14 (mvc-1612) | 0.6042 | 0.046 | 4 |
Ba2Mn2CuF14 (mvc-2207) | 0.6049 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ru_pv Cl F |
Final Energy/Atom-3.8987 eV |
Corrected Energy-341.4670 eV
Uncorrected energy = -311.8990 eV
Composition-based energy adjustment (-0.462 eV/atom x 64.0 atoms) = -29.5680 eV
Corrected energy = -341.4670 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)