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-1.143 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. |
Density5.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.067 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 125.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 250.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 250.3 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 125.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 141.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 188.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 162.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 170.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 115.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 250.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 243.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 162.1 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 170.1 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 149.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 250.3 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 125.2 |
Al (mp-134) | <1 1 0> | <0 1 0> | 250.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 250.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 243.1 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 125.2 |
CdTe (mp-406) | <1 1 1> | <0 1 1> | 149.1 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 230.3 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 230.3 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 149.1 |
SiC (mp-7631) | <1 1 0> | <0 1 0> | 250.3 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 115.2 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 170.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 162.1 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 149.1 |
GaP (mp-2490) | <1 1 0> | <0 1 0> | 125.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 1> | 188.6 |
InSb (mp-20012) | <1 1 1> | <0 1 1> | 149.1 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 162.1 |
InSb (mp-20012) | <1 1 0> | <0 1 0> | 125.2 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 125.2 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 243.1 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 162.1 |
SiC (mp-11714) | <0 0 1> | <0 1 1> | 149.1 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 230.3 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 162.1 |
Si (mp-149) | <1 1 0> | <0 1 0> | 125.2 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 230.3 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 162.1 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 243.1 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 115.2 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 243.1 |
CsI (mp-614603) | <1 1 0> | <0 1 0> | 250.3 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 162.1 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 170.1 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 230.3 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TlPb2Cl5 (mp-27283) | 0.2258 | 0.000 | 3 |
KPb2Cl5 (mp-674993) | 0.2962 | 0.013 | 3 |
CsBa2Br5 (mp-541722) | 0.4741 | 0.000 | 3 |
KPb2Cl5 (mp-607267) | 0.2040 | 0.000 | 3 |
RbEu2I5 (mp-29612) | 0.4348 | 0.000 | 3 |
K2SrCdSb2 (mp-863758) | 0.7482 | 0.000 | 4 |
KSr2Cd2Sb3 (mp-866639) | 0.7491 | 0.000 | 4 |
Ca5Sb3 (mp-17564) | 0.5549 | 0.000 | 2 |
Sr5Sb3 (mp-17739) | 0.5356 | 0.009 | 2 |
Mg3Si4 (mp-1075139) | 0.5583 | 0.244 | 2 |
Mg5Si9 (mp-1075627) | 0.5910 | 0.193 | 2 |
Yb5Sb3 (mp-16826) | 0.5830 | 0.011 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Pb_d Br |
Final Energy/Atom-3.2333 eV |
Corrected Energy-114.1445 eV
Uncorrected energy = -103.4645 eV
Composition-based energy adjustment (-0.534 eV/atom x 20.0 atoms) = -10.6800 eV
Corrected energy = -114.1445 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)