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-0.584 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. |
Density5.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.428 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 231.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 231.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 231.1 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 124.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 323.6 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 323.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 77.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 288.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 288.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 155.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 323.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 271.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 288.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 184.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 213.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 311.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 323.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 77.8 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 271.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 311.2 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 323.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 233.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 231.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 323.6 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 231.1 |
BN (mp-984) | <1 0 1> | <0 1 0> | 323.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 155.6 |
BN (mp-984) | <0 0 1> | <0 1 0> | 323.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 96.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 323.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 96.1 |
Al (mp-134) | <1 0 0> | <0 1 0> | 323.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 311.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 323.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 233.4 |
SiC (mp-7631) | <1 0 0> | <0 1 1> | 90.5 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 323.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 77.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 233.4 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 181.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 192.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 231.1 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 323.6 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 181.0 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 231.1 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 288.3 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 311.2 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 96.1 |
PbS (mp-21276) | <1 0 0> | <0 1 1> | 181.0 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 155.6 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GdAsO3 (mp-753953) | 0.6211 | 0.052 | 3 |
TeAuI (mp-27741) | 0.5670 | 0.000 | 3 |
AgAsS2 (mp-542609) | 0.5886 | 0.010 | 3 |
Tl2TeO3 (mp-543028) | 0.5725 | 0.000 | 3 |
AgAsS2 (mp-13740) | 0.5351 | 0.001 | 3 |
BiTeIO3 (mp-559332) | 0.6071 | 0.007 | 4 |
Ag2Hg(SeO3)2 (mp-558763) | 0.6215 | 0.012 | 4 |
CaGaSiH (mp-1018090) | 0.7278 | 0.032 | 4 |
AgSbPbS3 (mp-560848) | 0.4333 | 0.016 | 4 |
CaGaGeH (mp-1018093) | 0.7175 | 0.000 | 4 |
TeI (mp-23273) | 0.7452 | 0.017 | 2 |
In2Se3 (mp-672673) | 0.6611 | 0.407 | 2 |
LiP5 (mp-2412) | 0.7199 | 0.014 | 2 |
BiO2 (mp-25208) | 0.6994 | 0.417 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag As Pb_d S |
Final Energy/Atom-4.1880 eV |
Corrected Energy-108.4728 eV
-108.4728 eV = -100.5113 eV (uncorrected energy) - 7.9615 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)