Final Magnetic Moment7.000 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-2.501 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density4.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVO2 + V3O5 |
Band Gap0.782 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <1 1 1> | <0 0 1> | 151.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 264.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 231.3 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 1> | 182.2 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 321.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 264.3 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 297.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 153.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 307.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 -1> | 268.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 307.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 323.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 307.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 1> | 273.4 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 185.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 188.8 |
AlN (mp-661) | <1 0 1> | <0 1 -1> | 268.3 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 247.3 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 231.3 |
InAs (mp-20305) | <1 0 0> | <0 1 -1> | 268.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 264.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 113.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 256.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 257.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 188.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 229.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 188.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 229.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 188.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 205.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 323.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 268.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 264.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 302.1 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 205.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 231.3 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 247.3 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 313.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 151.0 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 148.8 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 170.9 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 201.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 287.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 188.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 172.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 223.1 |
Te2W (mp-22693) | <1 1 0> | <1 0 -1> | 223.1 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 113.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 151.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 264.3 |
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 |
---|---|---|---|
Al2SiO5 (mp-9515) | 0.3966 | 0.100 | 3 |
Nb2(CoO3)3 (mvc-13231) | 0.4010 | 0.239 | 3 |
Li2CuF5 (mp-762326) | 0.4058 | 0.027 | 3 |
LiFe2F5 (mp-778826) | 0.3880 | 0.064 | 3 |
CrFe2O5 (mp-769927) | 0.4255 | 0.802 | 3 |
Li2Fe2OF6 (mp-777626) | 0.3076 | 0.474 | 4 |
LiV6O7F5 (mp-849986) | 0.3342 | 0.118 | 4 |
LiV6O7F5 (mp-777058) | 0.2951 | 0.097 | 4 |
LiV6O7F5 (mp-776884) | 0.3442 | 0.096 | 4 |
Ta2Zn2FeO8 (mvc-2645) | 0.3558 | 0.022 | 4 |
Ti6O11 (mp-30524) | 0.2441 | 0.012 | 2 |
V5O9 (mp-714932) | 0.1983 | 0.017 | 2 |
V6O11 (mp-714930) | 0.2372 | 0.013 | 2 |
Ti6O11 (mp-680568) | 0.2243 | 0.012 | 2 |
V5O9 (mp-704305) | 0.2324 | 0.008 | 2 |
Li4CrSb(WO6)2 (mp-764950) | 0.4455 | 0.036 | 5 |
Li4FeTe(WO6)2 (mp-771716) | 0.3756 | 0.163 | 5 |
Li4FeTe2WO12 (mp-775176) | 0.4464 | 0.208 | 5 |
Li4MnSb2WO12 (mp-763536) | 0.4508 | 0.067 | 5 |
Li4CrTe(WO6)2 (mp-777147) | 0.4347 | 0.168 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv O |
Final Energy/Atom-7.8730 eV |
Corrected Energy-499.8093 eV
-499.8093 eV = -440.8869 eV (uncorrected energy) - 33.6400 eV (MP Advanced Correction) - 25.2824 eV (MP Anion 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)