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-1.771 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. |
Density2.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.487 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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 291.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 340.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 243.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 340.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 291.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 194.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 271.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 340.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 271.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 271.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 340.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 271.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 291.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 340.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 243.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 145.9 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 130.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 48.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 130.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 280.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 194.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 104.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 243.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 340.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 340.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 291.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 340.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 243.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 340.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 291.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 209.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 243.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 271.9 |
Al (mp-134) | <1 1 0> | <1 0 1> | 209.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 280.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 291.9 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 209.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 194.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 209.6 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 340.5 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 271.9 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 260.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 291.9 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 340.5 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 280.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 145.9 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 340.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 181.3 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 291.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 181.3 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaInI4 (mp-28570) | 0.3575 | 0.000 | 3 |
LiGaI4 (mp-567967) | 0.2855 | 0.000 | 3 |
LiInI4 (mp-541001) | 0.2689 | 0.000 | 3 |
LiGaBr4 (mp-28326) | 0.2290 | 0.000 | 3 |
LiAlCl4 (mp-22983) | 0.1085 | 0.000 | 3 |
Li2MnP3O10 (mp-782647) | 0.7161 | 0.159 | 4 |
Li2MnP2O7 (mp-780758) | 0.6845 | 0.093 | 4 |
Mn2P2O7F2 (mp-770557) | 0.7198 | 0.264 | 4 |
Li2FeP2O7 (mp-761463) | 0.6346 | 0.039 | 4 |
Li2TiP3O10 (mp-757305) | 0.6936 | 0.099 | 4 |
VO2 (mvc-5310) | 0.7455 | 0.254 | 2 |
Na3CaFe4(SiO3)8 (mp-698686) | 0.5101 | 0.215 | 5 |
Na3CaSc3Zn(SiO3)8 (mp-720987) | 0.6123 | 0.230 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ga_d Cl |
Final Energy/Atom-3.4294 eV |
Corrected Energy-92.1296 eV
Uncorrected energy = -82.3056 eV
Composition-based energy adjustment (-0.614 eV/atom x 16.0 atoms) = -9.8240 eV
Corrected energy = -92.1296 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)