Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.927 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.071 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. |
Density2.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2VF6 + VO2 |
Band Gap2.417 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 MauguinPca21 [29] |
HallP 2c 2ac |
Point Groupmm2 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 202.0 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 167.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 265.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 167.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 164.2 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 276.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 151.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 287.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 151.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 276.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 111.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 205.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 335.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 265.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 276.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 278.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 189.6 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 55.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 123.2 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 205.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 167.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 222.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 269.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 123.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 278.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 151.7 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 202.0 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 164.2 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 315.5 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 111.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 278.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 315.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 164.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 287.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 67.3 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 223.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 164.2 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 164.2 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 164.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 265.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 113.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 303.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 151.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 134.7 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 223.6 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 222.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 205.3 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 278.3 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 276.7 |
BN (mp-984) | <1 1 0> | <1 1 0> | 69.2 |
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 |
---|---|---|---|
Ni(IO3)2 (mp-779904) | 0.6249 | 0.126 | 3 |
LiCu2F7 (mp-760353) | 0.4298 | 0.112 | 3 |
CuTe2O5 (mp-27548) | 0.6218 | 0.027 | 3 |
K2Te4O9 (mp-29128) | 0.6513 | 0.000 | 3 |
HgTeO3 (mp-28318) | 0.5507 | 0.014 | 3 |
Li2Mn2OF6 (mp-767006) | 0.6923 | 0.074 | 4 |
KNa2AlH6 (mp-600151) | 0.7449 | 0.155 | 4 |
Cu2Te2Br2O5 (mp-542807) | 0.7150 | 0.016 | 4 |
Li3V(TeO3)4 (mp-771850) | 0.7373 | 0.071 | 4 |
ZnBiWO5 (mvc-7855) | 0.7267 | 0.137 | 4 |
Al4C3 (mp-743752) | 0.5014 | 0.585 | 2 |
IO2 (mp-23170) | 0.7063 | 0.010 | 2 |
TeO2 (mp-2125) | 0.7334 | 0.000 | 2 |
NaSe2 (mp-15514) | 0.7255 | 0.000 | 2 |
NaS2 (mp-12180) | 0.7079 | 0.000 | 2 |
LaZnCrBiO6 (mvc-9918) | 0.6493 | 0.203 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv O F |
Final Energy/Atom-5.8962 eV |
Corrected Energy-156.6019 eV
Uncorrected energy = -141.5099 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Composition-based energy adjustment (-0.462 eV/atom x 12.0 atoms) = -5.5440 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Corrected energy = -156.6019 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)