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 OrderingFiM |
Formation Energy / Atom-2.924 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.027 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. |
Density5.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYVO3 + Ba5V5O14 + Y2O3 + V |
Band Gap0.000 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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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 0 0> | 287.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 191.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 223.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 202.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 367.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 143.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 287.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 135.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 79.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 79.9 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 151.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 175.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 203.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 239.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 335.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 351.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 335.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 139.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 203.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 79.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 271.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 135.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 127.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 159.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 64.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 79.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 135.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 287.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 67.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 143.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.0 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 252.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 207.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 319.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 143.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 159.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 239.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 239.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 207.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 207.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 252.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 287.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 239.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 207.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 143.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 271.8 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 239.7 |
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 |
---|---|---|---|
Ba2AlCr3O8 (mvc-1141) | 0.2651 | 0.381 | 4 |
Ba2YCo3O8 (mvc-1075) | 0.3124 | 0.064 | 4 |
Ba2YFe3O8 (mvc-12906) | 0.1176 | 0.017 | 4 |
Ba2YCr3O8 (mvc-1055) | 0.1969 | 0.098 | 4 |
Ba2AlV3O8 (mvc-1109) | 0.3246 | 0.312 | 4 |
Ba2LaTa(CuO4)2 (mp-615682) | 0.6363 | 0.000 | 5 |
Ba2NdNb(CuO4)2 (mp-10062) | 0.6381 | 0.005 | 5 |
Sr2SmTa(CuO4)2 (mp-20087) | 0.6319 | 0.031 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Ba_sv Y_sv V_pv O |
Final Energy/Atom-7.6726 eV |
Corrected Energy-236.1606 eV
-236.1606 eV = -214.8319 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.0920 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)