Final Magnetic Moment7.220 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-3.164 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.052 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. |
Density5.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPr2Si2O7 + PrVO4 + SiO2 + V2O3 |
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 MauguinC2/m [12] |
Hall-C 2y |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 -1> | 273.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 127.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 63.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 91.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 91.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 63.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 91.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 232.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 232.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 232.5 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 168.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 232.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 232.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 191.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 232.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 191.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 319.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 63.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 91.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 109.0 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 182.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 63.9 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 273.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 319.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 63.9 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 91.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 232.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 255.5 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 182.0 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 63.9 |
TeO2 (mp-2125) | <0 1 0> | <1 0 -1> | 273.0 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 77.5 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 273.0 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 77.5 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 191.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 191.6 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 319.3 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 63.9 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 -1> | 91.0 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 109.0 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 319.3 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 168.1 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 -1> | 91.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 191.6 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 63.9 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 -1> | 91.0 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 255.5 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 319.3 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 -1> | 273.0 |
Ga2O3 (mp-886) | <1 1 1> | <1 0 0> | 255.5 |
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 |
---|---|---|---|
Nd4V5(Si2O11)2 (mp-619836) | 0.1124 | 0.030 | 4 |
La4Ti5(Si2O11)2 (mp-559176) | 0.1963 | 0.018 | 4 |
La4Ti9(Si2O15)2 (mp-562731) | 0.4953 | 0.005 | 4 |
La4Ti9(Si2O15)2 (mp-560771) | 0.4852 | 0.010 | 4 |
La4V5(Si2O11)2 (mp-19030) | 0.1329 | 0.008 | 4 |
Na13Zr7Si5P7O48 (mp-695427) | 0.7210 | 0.034 | 5 |
Ba2V3P6HO22 (mp-744637) | 0.7332 | 0.027 | 5 |
NaFeBP2H3O10 (mp-541793) | 0.7096 | 0.110 | 6 |
NaVBP2H3O10 (mp-542218) | 0.7016 | 0.032 | 6 |
NaAlBP2H3O10 (mp-24646) | 0.6999 | 0.004 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Pr_3 V_pv Si O |
Final Energy/Atom-8.0559 eV |
Corrected Energy-305.5695 eV
Uncorrected energy = -281.9555 eV
Composition-based energy adjustment (-0.687 eV/atom x 22.0 atoms) = -15.1140 eV
Composition-based energy adjustment (-1.700 eV/atom x 5.0 atoms) = -8.5000 eV
Corrected energy = -305.5695 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)