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-2.254 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.050 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. |
Density3.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVO3 + GeO2 |
Band Gap1.933 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 MauguinCmme [67] |
Hall-C 2b 2 |
Point Groupmmm |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 121.3 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 285.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 303.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 182.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 346.6 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 285.8 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 287.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 303.3 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 339.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 173.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 285.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 121.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 303.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 303.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 212.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 242.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 182.0 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 297.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 121.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 173.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 169.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 216.6 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 212.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 191.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 85.3 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 84.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 303.3 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 285.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 339.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 173.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 170.6 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 285.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 212.3 |
BN (mp-984) | <0 0 1> | <0 1 0> | 254.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 339.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 173.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 182.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 95.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 287.0 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 255.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 84.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 212.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 182.0 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 297.3 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 285.8 |
TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 285.8 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 303.3 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 173.3 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 0> | 127.4 |
LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 255.9 |
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 |
---|---|---|---|
Sr3(AsO4)2 (mp-755771) | 0.5661 | 0.033 | 3 |
V3(PO4)2 (mp-769535) | 0.5298 | 0.079 | 3 |
Zn3(PO4)2 (mp-972439) | 0.5491 | 0.040 | 3 |
Mn3(PO4)2 (mp-565657) | 0.4849 | 0.005 | 3 |
Sr3(AsO4)2 (mp-771216) | 0.5737 | 0.063 | 3 |
LiVSiO5 (mp-763247) | 0.2050 | 0.070 | 4 |
NaVPO5 (mp-765748) | 0.5451 | 0.030 | 4 |
LiTiVO5 (mp-771857) | 0.1273 | 0.083 | 4 |
LiVPO5 (mp-32430) | 0.5455 | 0.036 | 4 |
Li3V2(GeO5)2 (mp-25634) | 0.4827 | 0.064 | 4 |
LiMnPO4F (mp-762683) | 0.6850 | 0.211 | 5 |
Li2V2SiGeO10 (mp-767479) | 0.1312 | 0.060 | 5 |
FeCoPO4F (mp-705338) | 0.6321 | 0.007 | 5 |
Li2V2SiGeO10 (mp-765775) | 0.1450 | 0.061 | 5 |
Y4Ti13Si2(SbO14)2 (mvc-9261) | 0.6802 | 0.397 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Ge_d O |
Final Energy/Atom-6.6480 eV |
Corrected Energy-116.6379 eV
Uncorrected energy = -106.3679 eV
Composition-based energy adjustment (-0.687 eV/atom x 10.0 atoms) = -6.8700 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Corrected energy = -116.6379 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)