Final Magnetic Moment2.361 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.502 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.104 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. |
Density3.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn2SiO4 + Zn(FeO2)2 + SiO2 |
Band Gap1.844 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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 128.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 154.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 188.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 182.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 231.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 128.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 308.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 231.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 308.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 257.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 231.7 |
BN (mp-984) | <1 1 0> | <1 0 0> | 231.7 |
BN (mp-984) | <1 1 1> | <1 0 0> | 308.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 77.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 217.6 |
Al (mp-134) | <1 1 1> | <1 0 0> | 231.7 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 257.2 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 217.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 231.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 128.6 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 182.1 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 -1> | 217.6 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 231.7 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 128.6 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 257.2 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 182.1 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 128.6 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 1> | 188.3 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 128.6 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 231.7 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 128.6 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 128.6 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 231.7 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 154.5 |
C (mp-48) | <1 1 0> | <1 0 0> | 231.7 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 257.2 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 -1> | 217.6 |
CsI (mp-614603) | <1 0 0> | <1 0 1> | 182.1 |
MgF2 (mp-1249) | <1 0 0> | <1 0 -1> | 217.6 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 308.9 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 128.6 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 308.9 |
CaF2 (mp-2741) | <1 0 0> | <1 0 1> | 182.1 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 1> | 182.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 308.9 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 231.7 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 128.6 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 128.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 1> | 182.1 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 154.5 |
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 |
---|---|---|---|
Ni4P4O15 (mp-585202) | 0.5451 | 0.059 | 3 |
MgSiO3 (mp-4321) | 0.5465 | 0.018 | 3 |
MgSiO3 (mp-1020123) | 0.5529 | 0.039 | 3 |
Cr3(P2O7)2 (mp-775249) | 0.5502 | 0.226 | 3 |
Co3(P2O7)2 (mp-540500) | 0.5272 | 0.122 | 3 |
Zn3Cr2(Si2O7)2 (mvc-4831) | 0.2277 | 0.122 | 4 |
V2Zn3(Si2O7)2 (mvc-4629) | 0.1440 | 0.238 | 4 |
Mg3V2(Si2O7)2 (mvc-4620) | 0.2356 | 0.122 | 4 |
Ti2Zn3(Si2O7)2 (mvc-4488) | 0.2198 | 0.147 | 4 |
Mg3Ti2(Si2O7)2 (mvc-4254) | 0.2468 | 0.129 | 4 |
FeO2 (mvc-11999) | 0.6637 | 0.720 | 2 |
CrO2 (mvc-11581) | 0.6610 | 0.351 | 2 |
NiO2 (mvc-6939) | 0.6885 | 0.591 | 2 |
VO2 (mvc-6918) | 0.7035 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.7368 | 0.387 | 2 |
Li2VCr(P2O7)2 (mp-763864) | 0.5209 | 0.012 | 5 |
Li2VCr(P2O7)2 (mp-764289) | 0.5213 | 0.000 | 5 |
Li2VCr(P2O7)2 (mp-764248) | 0.5191 | 0.000 | 5 |
Li2VCr(P2O7)2 (mp-764239) | 0.5117 | 0.000 | 5 |
Li3VCr(P2O7)2 (mp-765133) | 0.5138 | 0.018 | 5 |
Na2Gd2MgSi4(O6F)2 (mp-557538) | 0.7018 | 0.000 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.6987 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6099 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Zn Fe_pv Si O |
Final Energy/Atom-6.6225 eV |
Corrected Energy-332.8970 eV
Uncorrected energy = -304.6370 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -332.8970 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)