Final Magnetic Moment0.906 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.350 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.148 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. |
Density4.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVO2 |
Band Gap0.081 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 MauguinP222 [16] |
HallP 2 2 |
Point Group222 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 170.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 216.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 204.9 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 122.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 305.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 273.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 216.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 319.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 144.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 216.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 170.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 273.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 144.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 152.8 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 152.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 144.1 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 254.6 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 306.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 203.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 144.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 273.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 183.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 170.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 170.8 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 288.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 273.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 34.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 170.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 254.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 136.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 170.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 305.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 203.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 216.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 170.8 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 288.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 273.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 170.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 239.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 170.8 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 61.3 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 203.7 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 254.6 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 306.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 34.2 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 122.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 239.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 273.2 |
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 |
---|---|---|---|
HoAgSe2 (mp-675376) | 0.1278 | 0.040 | 3 |
YAgSe2 (mp-676284) | 0.1613 | 0.041 | 3 |
NaLaS2 (mp-675230) | 0.1784 | 0.002 | 3 |
NaPrS2 (mp-675199) | 0.1808 | 0.009 | 3 |
ErAgSe2 (mp-33882) | 0.1797 | 0.039 | 3 |
Li11Nb4(Ni3O8)3 (mp-769524) | 0.1610 | 0.062 | 4 |
Li3MnCr4O8 (mp-769831) | 0.1456 | 0.101 | 4 |
Li2VFeO4 (mp-868647) | 0.1591 | 0.112 | 4 |
Li2MnFeO4 (mp-775105) | 0.1500 | 0.023 | 4 |
Li2FeNiO4 (mp-765813) | 0.1524 | 0.003 | 4 |
Te2Au (mp-1662) | 0.4843 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.4304 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.3265 | 0.009 | 2 |
Sb2Te3 (mp-1080789) | 0.4601 | 0.129 | 2 |
Te2Au (mp-567525) | 0.5005 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5805 | 0.139 | 5 |
Hg (mp-982872) | 0.6566 | 0.020 | 1 |
Sb (mp-632286) | 0.5783 | 0.059 | 1 |
Te (mp-570459) | 0.5673 | 0.044 | 1 |
Te (mp-10654) | 0.6896 | 0.047 | 1 |
Te (mp-105) | 0.5587 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv O |
Final Energy/Atom-6.7998 eV |
Corrected Energy-242.2857 eV
-242.2857 eV = -217.5931 eV (uncorrected energy) - 13.4560 eV (MP Advanced Correction) - 11.2366 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)