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-2.043 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. |
Density1.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.557 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*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 291.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 291.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 271.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 194.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 129.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 194.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 271.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 291.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 209.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 145.5 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 129.7 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 100.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 278.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 271.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 242.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 104.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 271.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 271.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 339.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 278.5 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 209.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 209.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 242.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 271.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 242.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 339.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 339.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 278.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 339.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 291.1 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 209.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 291.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 339.6 |
Al (mp-134) | <1 1 0> | <1 0 1> | 209.3 |
TiO2 (mp-2657) | <1 0 0> | <1 1 -1> | 137.0 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 339.6 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 259.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 271.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 194.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 271.6 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 181.1 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 129.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 145.5 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 339.6 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 145.5 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 271.6 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 339.6 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 242.5 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 291.1 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 339.6 |
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 |
---|---|---|---|
NaInI4 (mp-28570) | 0.3557 | 0.000 | 3 |
LiGaI4 (mp-567967) | 0.2777 | 0.000 | 3 |
LiInI4 (mp-541001) | 0.3318 | 0.000 | 3 |
LiGaBr4 (mp-28326) | 0.2345 | 0.000 | 3 |
LiGaCl4 (mp-28341) | 0.1085 | 0.000 | 3 |
Li2MnP3O10 (mp-782647) | 0.6871 | 0.057 | 4 |
Li2MnP2O7 (mp-780758) | 0.6760 | 0.095 | 4 |
Mn2P2O7F2 (mp-770557) | 0.6881 | 0.267 | 4 |
Li2FeP2O7 (mp-761463) | 0.6340 | 0.039 | 4 |
Li2TiP3O10 (mp-757305) | 0.6846 | 0.099 | 4 |
Na3CaFe4(SiO3)8 (mp-698686) | 0.4826 | 0.215 | 5 |
Na3CaSc3Zn(SiO3)8 (mp-720987) | 0.5764 | 0.230 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Al Cl |
Final Energy/Atom-3.8214 eV |
Corrected Energy-91.7130 eV
-91.7130 eV = -91.7130 eV (uncorrected energy)
|
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)