Final Magnetic Moment4.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.469 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.077 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. |
Density2.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2B4O7 + LiO8 + LiBO2 + Li2SiO3 + Fe2O3 |
Band Gap0.000 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
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 0 -1> | 303.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 32.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 290.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 322.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 290.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 226.0 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 233.1 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 214.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 226.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 107.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 322.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 258.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 161.5 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 222.5 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 121.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 226.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 121.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 342.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 222.5 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 121.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 226.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 171.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 193.7 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 321.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 -1> | 222.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 193.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 242.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 213.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 258.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 213.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 258.3 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 233.1 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 256.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 258.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 258.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 213.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 64.9 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 96.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 181.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 64.6 |
TePb (mp-19717) | <1 1 1> | <1 0 -1> | 303.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 258.3 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 181.8 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 213.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 256.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 275.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 258.3 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 299.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 258.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 161.5 |
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 |
---|---|---|---|
Ca5(Ga3O7)2 (mp-3080) | 0.6588 | 0.001 | 3 |
LiAgF3 (mp-752605) | 0.7107 | 0.051 | 3 |
Cu4As2O9 (mp-559159) | 0.7255 | 0.020 | 3 |
LiB3O5 (mp-1020025) | 0.6636 | 0.044 | 3 |
Li6Cu5F14 (mp-760015) | 0.7088 | 0.061 | 3 |
Li2Cu2Si2O7 (mp-759054) | 0.5731 | 0.134 | 4 |
Li2Cr2Si2O7 (mp-762392) | 0.5963 | 0.098 | 4 |
Li3CrB4O9 (mp-761306) | 0.5659 | 0.092 | 4 |
Na2Zn3(SiO4)2 (mp-555300) | 0.5754 | 0.000 | 4 |
Li2Si2Ni2O7 (mp-767861) | 0.5891 | 0.071 | 4 |
Li3VSiBO7 (mp-771551) | 0.2578 | 0.074 | 5 |
Li3FeBAsO7 (mp-771423) | 0.3645 | 0.092 | 5 |
Li3SiSnBO7 (mp-770756) | 0.4283 | 0.059 | 5 |
Li3FeSiCO7 (mp-773211) | 0.4263 | 0.214 | 5 |
Li3FeBPO7 (mp-771744) | 0.3683 | 0.234 | 5 |
NaLi2CoPCO7 (mp-764251) | 0.4990 | 0.028 | 6 |
Li6CrCoP2(CO7)2 (mp-767353) | 0.5059 | 0.064 | 6 |
Li6MnCoP2(CO7)2 (mp-767318) | 0.4940 | 0.047 | 6 |
Li6FeNiP2(CO7)2 (mp-767289) | 0.5082 | 0.041 | 6 |
Li6MnFeP2(CO7)2 (mp-767285) | 0.5053 | 0.046 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Si B O |
Final Energy/Atom-6.5680 eV |
Corrected Energy-186.0670 eV
-186.0670 eV = -170.7689 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 5.4660 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)