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-2.112 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density6.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiSbO3 + WO3 |
Band Gap2.122 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 175.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 193.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 48.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 266.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 169.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 266.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 266.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 363.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 266.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 218.2 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 271.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 242.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 48.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 168.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 145.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 218.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 169.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 72.7 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 280.7 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 271.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 266.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 266.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 218.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 266.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 168.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 339.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 218.2 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 271.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 363.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 266.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 363.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 266.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 363.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 315.2 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 247.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 290.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 145.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 242.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 218.2 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 218.2 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 193.9 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 242.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 363.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 218.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 290.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 145.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 271.1 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 266.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 218.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 121.2 |
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 |
---|---|---|---|
V5Fe3O16 (mp-690125) | 0.3697 | 0.056 | 3 |
Ta2ZnO6 (mp-17765) | 0.3604 | 0.006 | 3 |
NiMoO4 (mp-19019) | 0.3553 | 0.010 | 3 |
CoMoO4 (mp-19435) | 0.3741 | 0.114 | 3 |
Li2MnF6 (mp-763147) | 0.3630 | 0.125 | 3 |
Li2W(OF2)2 (mp-772400) | 0.2851 | 0.000 | 4 |
InCu(WO4)2 (mp-689442) | 0.3255 | 0.037 | 4 |
TmCu(WO4)2 (mp-505161) | 0.3883 | 0.035 | 4 |
LuCu(WO4)2 (mp-505162) | 0.3335 | 0.034 | 4 |
MnVSbO6 (mp-542478) | 0.2397 | 0.008 | 4 |
BiO2 (mvc-5760) | 0.5757 | 0.079 | 2 |
Pb2O3 (mp-20078) | 0.4580 | 0.009 | 2 |
V9O17 (mp-565758) | 0.5860 | 0.030 | 2 |
TiO2 (mvc-11500) | 0.5816 | 0.074 | 2 |
SbO2 (mvc-6570) | 0.5464 | 0.137 | 2 |
Li4ZrNb(TeO6)2 (mp-756177) | 0.6283 | 0.058 | 5 |
Li7Zr3Nb(TeO6)4 (mp-695434) | 0.6758 | 0.018 | 5 |
LaZnFeSbO6 (mvc-9031) | 0.6703 | 0.270 | 5 |
LaZnCrWO6 (mvc-9890) | 0.6650 | 0.175 | 5 |
LaZnFeCoO6 (mvc-9020) | 0.6725 | 0.149 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Sb W_pv O |
Final Energy/Atom-6.5696 eV |
Corrected Energy-270.7456 eV
Uncorrected energy = -236.5056 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-4.438 eV/atom x 4.0 atoms) = -17.7520 eV
Corrected energy = -270.7456 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)