Final Magnetic Moment4.000 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-2.624 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.148 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. |
Density5.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnCr2O4 + LaVO3 + LaVO4 + ZnO |
Band Gap1.517 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 124.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 41.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 207.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 177.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 124.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 145.9 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 166.3 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 338.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 262.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 145.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 249.8 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 144.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 291.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 145.9 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 253.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 203.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 166.3 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 288.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 262.6 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 203.2 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 320.9 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 254.0 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 126.8 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 152.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 152.4 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 166.3 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 166.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 291.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 145.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 207.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 50.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 72.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 145.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 126.8 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 254.0 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 249.8 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 50.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 175.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 145.9 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 59.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 350.1 |
BN (mp-984) | <1 1 0> | <0 1 0> | 166.3 |
BN (mp-984) | <1 1 1> | <0 1 0> | 166.3 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 211.4 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 216.4 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 203.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 41.6 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 207.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 145.9 |
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 |
---|---|---|---|
NaSbO3 (mp-22212) | 0.3474 | 0.092 | 3 |
NaUO3 (mp-5788) | 0.3346 | 0.000 | 3 |
CdGeO3 (mp-13003) | 0.3500 | 0.118 | 3 |
TiCdO3 (mp-20940) | 0.3558 | 0.040 | 3 |
VCdO3 (mp-25131) | 0.3326 | 0.070 | 3 |
LaZn(FeO3)2 (mvc-8979) | 0.2289 | 0.121 | 4 |
PrMn2ZnO6 (mvc-9660) | 0.2180 | 0.134 | 4 |
PrZn(FeO3)2 (mvc-9661) | 0.1653 | 0.103 | 4 |
LaMgCr2O6 (mvc-9858) | 0.2360 | 1.331 | 4 |
LaZnCr2O6 (mvc-9878) | 0.1439 | 0.169 | 4 |
Pb3O4 (mp-636813) | 0.6295 | 0.038 | 2 |
Pb2O3 (mp-20078) | 0.6086 | 0.009 | 2 |
CrTe3 (mp-540922) | 0.7058 | 0.013 | 2 |
Mn5O8 (mp-18922) | 0.6488 | 0.009 | 2 |
Mn5O8 (mp-715008) | 0.6502 | 0.009 | 2 |
LaMgTiFeO6 (mvc-8879) | 0.2276 | 0.093 | 5 |
LaZnFeSnO6 (mvc-9039) | 0.2275 | 0.149 | 5 |
LaZnCrFeO6 (mvc-9030) | 0.1953 | 0.147 | 5 |
LaMgTiCrO6 (mvc-9835) | 0.2158 | 0.728 | 5 |
LaMnZnCrO6 (mvc-9877) | 0.1782 | 0.216 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: La V_pv Zn Cr_pv O |
Final Energy/Atom-7.2948 eV |
Corrected Energy-161.7137 eV
-161.7137 eV = -145.8962 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 7.3900 eV (MP Advanced 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)