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 OrderingNM |
Formation Energy / Atom-2.653 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.073 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. |
Density2.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiV(OF)2 |
Band Gap2.490 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 1> | 274.7 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 109.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 341.3 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 54.9 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 316.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 164.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 265.1 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 198.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 170.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 129.2 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 285.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 43.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 54.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 215.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 142.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 301.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 285.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 265.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 331.3 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 285.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 344.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 238.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 204.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 238.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 56.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 129.2 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 198.8 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 285.1 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 219.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 204.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 274.7 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 301.4 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 258.3 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 237.1 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 329.6 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 132.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 307.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 227.2 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 284.0 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 215.3 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 219.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 204.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 102.4 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 238.9 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 238.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 215.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 238.9 |
BN (mp-984) | <1 0 1> | <0 1 1> | 164.8 |
BN (mp-984) | <1 1 0> | <0 1 0> | 129.2 |
BN (mp-984) | <1 1 1> | <0 1 0> | 129.2 |
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-780326) | 0.6692 | 0.272 | 3 |
Mo2Cl4O (mp-690522) | 0.5783 | 0.439 | 3 |
Li5GaO2 (mp-558082) | 0.7354 | 0.260 | 3 |
Sn4SF6 (mp-1013750) | 0.7356 | 0.045 | 3 |
LiV(OF)2 (mp-766149) | 0.5417 | 0.081 | 4 |
LiV(OF)2 (mp-765940) | 0.5859 | 0.063 | 4 |
VO2 (mp-777479) | 0.7098 | 0.026 | 2 |
TiO2 (mp-754672) | 0.7183 | 0.032 | 2 |
SnF2 (mp-2843) | 0.5947 | 0.002 | 2 |
KTeHOF4 (mp-555202) | 0.7290 | 0.002 | 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-6.0929 eV |
Corrected Energy-162.2205 eV
Uncorrected energy = -146.2285 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-0.462 eV/atom x 8.0 atoms) = -3.6960 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Corrected energy = -162.2205 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)