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-3.060 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.062 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. |
Density3.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVF4 + LiV3(OF3)2 |
Band Gap2.022 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 [1] |
HallP 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 -1> | 146.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 -1 -1> | 146.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 -1 -1> | 146.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 -1 1> | 118.6 |
AlN (mp-661) | <0 0 1> | <1 -1 1> | 118.6 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 78.9 |
AlN (mp-661) | <1 0 1> | <1 -1 1> | 197.7 |
AlN (mp-661) | <1 1 0> | <1 -1 1> | 79.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 176.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 118.3 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 -1> | 88.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 197.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 187.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 117.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 281.5 |
GaN (mp-804) | <0 0 1> | <1 -1 -1> | 88.0 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 50.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 176.9 |
GaN (mp-804) | <1 1 0> | <1 -1 -1> | 29.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 176.9 |
SiO2 (mp-6930) | <0 0 1> | <1 -1 1> | 316.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 197.2 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 -1> | 175.9 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 -1> | 146.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 157.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 117.3 |
KCl (mp-23193) | <1 1 0> | <1 -1 1> | 118.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 227.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 -1> | 88.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 -1> | 322.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 227.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 227.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 0> | 205.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 117.3 |
InAs (mp-20305) | <1 1 0> | <1 -1 1> | 158.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 197.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 187.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 0> | 180.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 -1> | 88.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 -1 0> | 282.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 202.2 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 202.2 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 157.7 |
CdS (mp-672) | <1 1 0> | <1 -1 1> | 158.1 |
CdS (mp-672) | <1 1 1> | <0 1 -1> | 315.4 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 182.7 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 187.0 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 202.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 126.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 157.7 |
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 |
---|---|---|---|
Mn6O7F5 (mp-850991) | 0.4858 | 0.071 | 3 |
LiAgF4 (mp-765191) | 0.4825 | 0.066 | 3 |
Mn6O5F7 (mp-850452) | 0.4892 | 0.745 | 3 |
Mn6O5F7 (mp-849478) | 0.4736 | 0.080 | 3 |
Mn6O5F7 (mp-850258) | 0.4877 | 0.729 | 3 |
LiV2(OF)3 (mp-782714) | 0.4128 | 0.091 | 4 |
LiV2(OF)3 (mp-782821) | 0.4048 | 0.257 | 4 |
LiFe3(OF3)2 (mp-780814) | 0.4859 | 0.058 | 4 |
LiV2(OF)3 (mp-779054) | 0.4101 | 0.085 | 4 |
LiV2(OF)3 (mp-777966) | 0.3935 | 0.193 | 4 |
VO2 (mp-1094031) | 0.5823 | 0.018 | 2 |
VO2 (mp-715553) | 0.5944 | 0.072 | 2 |
VO2 (mp-849511) | 0.4561 | 0.052 | 2 |
TiO2 (mp-1840) | 0.5879 | 0.020 | 2 |
VO2 (mp-1021522) | 0.5986 | 0.033 | 2 |
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-6.1782 eV |
Corrected Energy-119.3402 eV
-119.3402 eV = -111.2076 eV (uncorrected energy) - 6.7280 eV (MP Advanced Correction) - 1.4046 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)