Final Magnetic Moment0.999 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-2.641 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density4.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaV2O6 + VO2 |
Band Gap1.967 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 |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 1 1> | 284.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 243.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 304.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 94.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 47.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 236.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 145.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 300.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 85.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 145.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 236.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 -1> | 162.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 267.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 236.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 343.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 94.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 267.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 128.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 160.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 218.1 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 231.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 236.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 300.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 300.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 243.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 267.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 236.3 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 53.5 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 223.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 -1> | 243.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 171.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 94.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 330.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 53.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 189.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 284.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 343.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 236.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 47.3 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 330.8 |
YVO4 (mp-19133) | <1 1 1> | <1 1 -1> | 81.0 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 267.5 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 320.9 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 283.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 141.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 300.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 141.8 |
BN (mp-984) | <0 0 1> | <1 0 1> | 218.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 171.6 |
BN (mp-984) | <1 0 1> | <1 0 0> | 141.8 |
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 |
---|---|---|---|
P5(WO6)4 (mp-769437) | 0.4607 | 0.006 | 3 |
P2WO8 (mp-624769) | 0.4606 | 0.001 | 3 |
Re2P2O11 (mp-647218) | 0.4144 | 0.000 | 3 |
Mo4P5O24 (mp-705562) | 0.4591 | 0.007 | 3 |
BaV3O8 (mp-565300) | 0.0316 | 0.005 | 3 |
KNb(PO4)2 (mp-17377) | 0.4880 | 0.007 | 4 |
RbNb(PO4)2 (mp-17679) | 0.4947 | 0.001 | 4 |
RbP2WO8 (mp-560225) | 0.5405 | 0.000 | 4 |
NbTl(PO4)2 (mp-541436) | 0.4602 | 0.002 | 4 |
KP2WO8 (mp-19462) | 0.5161 | 0.000 | 4 |
V5O12 (mp-776915) | 0.7087 | 0.032 | 2 |
Cr3O8 (mp-557959) | 0.6708 | 0.048 | 2 |
Rb2YbTi(PO4)3 (mp-686708) | 0.6954 | 0.003 | 5 |
CsKMo4(P3O13)2 (mp-699557) | 0.6822 | 0.002 | 5 |
K4Hf3Mn(PO4)6 (mp-743880) | 0.6968 | 0.021 | 5 |
K4Ti3Mn(PO4)6 (mp-743671) | 0.6863 | 0.070 | 5 |
K15Nd7Zr9(PO4)24 (mp-686607) | 0.6902 | 0.011 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Ba_sv V_pv O |
Final Energy/Atom-7.4814 eV |
Corrected Energy-200.8824 eV
-200.8824 eV = -179.5537 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)