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-2.283 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density4.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn4B6O13 + ZnO |
Band Gap2.800 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 302.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 215.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 258.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 124.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 215.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 302.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 43.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 86.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 141.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 345.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 302.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 345.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 302.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 345.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 129.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 302.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 258.9 |
YVO4 (mp-19133) | <1 1 1> | <1 0 -1> | 244.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 345.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 345.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 302.0 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 302.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 258.9 |
BN (mp-984) | <1 1 1> | <1 0 0> | 129.4 |
BN (mp-984) | <1 0 1> | <1 0 0> | 215.7 |
BN (mp-984) | <1 1 0> | <1 0 0> | 129.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 141.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 302.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 141.3 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 302.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 129.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 43.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 215.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 345.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 345.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 345.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 345.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 345.2 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 258.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 141.3 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 302.0 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 141.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 215.7 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 302.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 302.0 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 141.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 215.7 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 345.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 124.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 258.9 |
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 |
---|---|---|---|
Li(CO)2 (mp-546920) | 0.5371 | 0.262 | 3 |
Zn3(AsO3)2 (mp-27580) | 0.5540 | 0.000 | 3 |
Zn3(BO3)2 (mp-557683) | 0.2532 | 0.013 | 3 |
Zn3(BO3)2 (mp-559949) | 0.0256 | 0.019 | 3 |
Li(CN)2 (mp-1001079) | 0.5743 | 0.413 | 3 |
Li9Fe4(BO3)8 (mp-765296) | 0.2887 | 0.073 | 4 |
Li3V(BO3)2 (mp-779831) | 0.5013 | 0.052 | 4 |
LiCuCO3 (mp-760512) | 0.4582 | 0.079 | 4 |
Li3B2SbO6 (mp-770402) | 0.4718 | 0.051 | 4 |
LiCoBO3 (mp-770007) | 0.4700 | 0.181 | 4 |
CN2 (mp-1077595) | 0.6417 | 0.691 | 2 |
C13Cl3 (mp-646059) | 0.7385 | 0.235 | 2 |
Li3BePCO7 (mp-771341) | 0.7343 | 0.051 | 5 |
Li3TlPCO7 (mp-771334) | 0.7248 | 0.110 | 5 |
NaBe2BO3F2 (mp-556865) | 0.6417 | 0.006 | 5 |
C (mp-680372) | 0.6402 | 0.407 | 1 |
C (mp-568028) | 0.6733 | 0.529 | 1 |
C (mp-568410) | 0.7025 | 0.507 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn B O |
Final Energy/Atom-6.1563 eV |
Corrected Energy-287.7332 eV
-287.7332 eV = -270.8782 eV (uncorrected energy) - 16.8550 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)