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 OrderingFiM |
Formation Energy / Atom-2.194 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density4.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2V3SbO8 + Sb2O3 + Li3VO4 + SnO2 + Sb |
Band Gap0.946 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 33.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 63.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 236.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 190.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 270.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 236.7 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 217.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 169.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 236.7 |
KCl (mp-23193) | <1 1 0> | <1 -1 1> | 290.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 289.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 169.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 236.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 236.7 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 72.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 110.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 236.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 190.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 270.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 236.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 236.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 169.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 135.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 338.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 256.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 110.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 270.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 202.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 135.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 254.5 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 289.3 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 254.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 256.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 67.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 318.1 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 190.9 |
Te2W (mp-22693) | <1 0 1> | <0 1 0> | 190.9 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 318.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 135.3 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 63.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 236.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 33.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 169.1 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 190.9 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 190.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 254.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 220.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 236.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 135.3 |
BN (mp-984) | <1 0 0> | <0 1 1> | 289.3 |
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 |
---|---|---|---|
Li3Fe3O8 (mp-771620) | 0.2175 | 0.104 | 3 |
Fe2CuO4 (mp-705659) | 0.2356 | 0.589 | 3 |
Al2CuO4 (mp-530977) | 0.2538 | 0.067 | 3 |
CaCr2O4 (mvc-10159) | 0.2531 | 0.119 | 3 |
Zn(SnO2)2 (mvc-9533) | 0.2498 | 0.247 | 3 |
Li6V3Sb3O16 (mp-775699) | 0.2236 | 0.067 | 4 |
Li4Co3Ni5O16 (mp-772319) | 0.2120 | 0.029 | 4 |
Li6Cr3Sb3O16 (mp-773191) | 0.2170 | 0.077 | 4 |
Li4Mn5Sb3O16 (mp-769848) | 0.2376 | 0.112 | 4 |
Li4Mn5Co3O16 (mp-771231) | 0.2372 | 0.127 | 4 |
Ge3N4 (mp-641541) | 0.3702 | 0.208 | 2 |
Fe3O4 (mp-542433) | 0.3922 | 0.075 | 2 |
Fe3O4 (mp-650112) | 0.3763 | 0.060 | 2 |
Fe3O4 (mp-715558) | 0.3916 | 0.785 | 2 |
Fe3O4 (mp-715811) | 0.3906 | 0.037 | 2 |
Li4V3Cr3(TeO8)2 (mp-769563) | 0.1538 | 0.039 | 5 |
Li4Cr3Sn3(SbO8)2 (mp-775092) | 0.1428 | 0.060 | 5 |
Li4Ti3Mn2V3O16 (mp-773707) | 0.1569 | 0.037 | 5 |
Li4Mn2V3Sn3O16 (mp-777427) | 0.1617 | 0.054 | 5 |
Li4Mn3Cr3(CoO8)2 (mp-778285) | 0.1582 | 0.079 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7416 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7469 | 0.032 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Sn_d Sb O |
Final Energy/Atom-6.4106 eV |
Corrected Energy-391.5583 eV
-391.5583 eV = -358.9931 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 10.0920 eV (MP Advanced 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)