Final Magnetic Moment3.008 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-1.920 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.093 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. |
Density6.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnCr2O4 + Zn(SbO3)2 + ZnO |
Band Gap1.522 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/m [11] |
Hall-P 2yb |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 49.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 138.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 148.3 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 244.8 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 83.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 229.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 81.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 172.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 201.7 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 138.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 360.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 163.6 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 244.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 222.0 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 195.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 121.0 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 346.0 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 83.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 282.4 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 146.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 242.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 255.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 249.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 333.0 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 247.1 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 293.8 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 148.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 122.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 83.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 204.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 121.0 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 360.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 161.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 138.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 346.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 222.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 138.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 138.7 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 255.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 161.4 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 255.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 138.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 195.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 161.4 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 114.9 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 55.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 287.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 287.3 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 194.2 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 222.0 |
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 |
---|---|---|---|
MgSnO3 (mvc-15649) | 0.2050 | 0.073 | 3 |
MgMoO3 (mvc-15644) | 0.2881 | 0.229 | 3 |
ZnFeO3 (mvc-14155) | 0.2451 | 0.159 | 3 |
HfFeO3 (mp-769675) | 0.2740 | 0.063 | 3 |
LuTlO3 (mp-754597) | 0.2684 | 0.084 | 3 |
TaVZn2O6 (mvc-4378) | 0.1470 | 0.190 | 4 |
Mg2CoSbO6 (mvc-15619) | 0.1688 | 0.155 | 4 |
Mg2VSbO6 (mvc-14653) | 0.1629 | 0.123 | 4 |
VZn2SbO6 (mvc-13703) | 0.1040 | 0.097 | 4 |
Zn2FeSbO6 (mvc-13702) | 0.0532 | 0.255 | 4 |
V3O5 (mp-714914) | 0.5407 | 0.004 | 2 |
V3O5 (mp-714911) | 0.5522 | 0.003 | 2 |
V3O5 (mp-622497) | 0.5542 | 0.004 | 2 |
V3O5 (mp-542441) | 0.5294 | 0.029 | 2 |
Ti3O5 (mp-556754) | 0.5351 | 0.013 | 2 |
Li4CrSb(WO6)2 (mp-764950) | 0.4807 | 0.036 | 5 |
Li4CrTe2WO12 (mp-775509) | 0.4726 | 0.109 | 5 |
Li4FeTe2WO12 (mp-775176) | 0.4941 | 0.208 | 5 |
Li4CrTe(WO6)2 (mp-777147) | 0.4676 | 0.168 | 5 |
Li4CrSb(TeO6)2 (mp-781050) | 0.4814 | 0.048 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Zn Cr_pv Sb O |
Final Energy/Atom-5.8967 eV |
Corrected Energy-130.1755 eV
Uncorrected energy = -117.9335 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.999 eV/atom x 2.0 atoms) = -3.9980 eV
Corrected energy = -130.1755 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)