Final Magnetic Moment2.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.848 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.098 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. |
Density7.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW8O21 + MoO2 + ZnO + W |
Band Gap1.630 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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> | 149.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 205.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 73.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 248.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 123.2 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 143.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 179.2 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 122.4 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 82.1 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 143.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 41.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 205.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 89.6 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 195.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 291.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 89.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 172.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 239.0 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 325.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 164.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 29.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 -1> | 41.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 89.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 53.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 29.9 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 186.7 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 164.2 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 328.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 172.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 328.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 172.5 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 149.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 260.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 123.2 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 287.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 275.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 53.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 268.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 123.1 |
CdS (mp-672) | <0 0 1> | <0 1 -1> | 240.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 246.4 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 131.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 212.1 |
LiF (mp-1138) | <1 0 0> | <1 -1 0> | 188.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 89.6 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 293.4 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 336.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 291.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 89.6 |
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 |
---|---|---|---|
Mg2Ni3O8 (mvc-15503) | 0.3283 | 0.063 | 3 |
Ti3Zn2O8 (mvc-14287) | 0.3406 | 0.083 | 3 |
Zn2Co3O8 (mvc-14025) | 0.3316 | 0.017 | 3 |
Ca2Sn3O8 (mvc-15350) | 0.3352 | 0.000 | 3 |
LiOsO3 (mp-1078358) | 0.3361 | 0.000 | 3 |
Li4Nb(TeO4)3 (mp-759998) | 0.2385 | 0.088 | 4 |
Li2ZrTeO6 (mp-6782) | 0.2720 | 0.012 | 4 |
Li4Sb(TeO4)3 (mp-753363) | 0.2070 | 0.097 | 4 |
Li2CrWO6 (mp-774149) | 0.2702 | 0.070 | 4 |
TiZn2WO6 (mvc-5957) | 0.1387 | 0.134 | 4 |
Pb2O3 (mp-20078) | 0.3609 | 0.009 | 2 |
Te2Ir (mp-569322) | 0.5174 | 0.012 | 2 |
Mn5O8 (mp-18922) | 0.3437 | 0.009 | 2 |
Te2Ir (mp-1551) | 0.4958 | 0.006 | 2 |
Mn5O8 (mp-715008) | 0.3464 | 0.009 | 2 |
Li4MnSn(WO6)2 (mp-775961) | 0.2434 | 0.050 | 5 |
Li4MnCr(WO6)2 (mp-761370) | 0.2842 | 0.070 | 5 |
Li4ZrNb(TeO6)2 (mp-756177) | 0.1604 | 0.058 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.2756 | 0.081 | 5 |
Li4TiMn(WO6)2 (mp-770980) | 0.2807 | 0.031 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Zn Mo_pv W_pv O |
Final Energy/Atom-6.2399 eV |
Corrected Energy-74.1607 eV
Uncorrected energy = -62.3987 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Composition-based energy adjustment (-3.202 eV/atom x 1.0 atoms) = -3.2020 eV
Composition-based energy adjustment (-4.438 eV/atom x 1.0 atoms) = -4.4380 eV
Corrected energy = -74.1607 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)