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-0.769 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. |
Density3.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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) | <1 1 0> | <0 1 0> | 237.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 79.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 158.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 188.0 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 237.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 158.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 316.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 158.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 237.4 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 237.4 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 180.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 237.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 316.6 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 237.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 237.4 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 237.4 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 158.3 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 158.3 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 0> | 316.6 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 158.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 170.5 |
InSb (mp-20012) | <1 1 0> | <0 1 0> | 237.4 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 158.3 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 237.4 |
SiC (mp-11714) | <1 0 1> | <1 1 -1> | 197.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 316.6 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 158.3 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 316.6 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 0> | 237.4 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 -1> | 197.1 |
MgF2 (mp-1249) | <1 1 1> | <1 0 -1> | 180.5 |
GaSb (mp-1156) | <1 1 0> | <0 1 0> | 158.3 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 0> | 237.4 |
Fe2O3 (mp-24972) | <1 1 0> | <0 1 0> | 237.4 |
Fe2O3 (mp-24972) | <1 1 1> | <0 1 0> | 237.4 |
ZnTe (mp-2176) | <1 1 0> | <0 1 0> | 158.3 |
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 |
---|---|---|---|
TlAsSe2 (mp-30236) | 0.6490 | 0.000 | 3 |
As5Pb3S10 (mp-667418) | 0.6598 | 0.133 | 3 |
Sb8Pb5S17 (mp-642227) | 0.6785 | 0.003 | 3 |
TlSb5S8 (mp-3267) | 0.1571 | 0.004 | 3 |
Rb4Hg5Te13 (mp-29827) | 0.6447 | 0.015 | 3 |
KAg3As2S5 (mp-561304) | 0.6964 | 0.000 | 4 |
Rb3Ta2AgSe12 (mp-569378) | 0.7455 | 0.000 | 4 |
TlSb3(AsS4)2 (mp-558174) | 0.6036 | 0.007 | 4 |
As24S25 (mp-684856) | 0.7363 | 0.237 | 2 |
K3As11 (mp-541000) | 0.7309 | 0.000 | 2 |
Sn16P15 (mp-673683) | 0.6626 | 0.309 | 2 |
Sr10Mn5Zn9(AsO)10 (mp-698622) | 0.6558 | 0.230 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Sb S |
Final Energy/Atom-4.3072 eV |
Corrected Energy-257.3019 eV
Uncorrected energy = -241.2059 eV
Composition-based energy adjustment (-0.503 eV/atom x 32.0 atoms) = -16.0960 eV
Corrected energy = -257.3019 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)