Final Magnetic Moment1.907 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-2.228 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.202 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. |
Density3.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2B4O7 + LiO8 + LiBO2 + 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/c [14] |
Hall-P 2ybc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 136.1 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 141.1 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 143.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 364.0 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 138.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 308.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 317.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 308.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 317.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 308.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 272.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 213.3 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 252.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 272.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 272.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 364.0 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 140.0 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 319.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 336.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 181.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 226.9 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 364.0 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 213.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 226.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 280.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 317.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 141.1 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 252.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 280.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 272.2 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 252.0 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 308.0 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 280.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 280.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 364.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 224.0 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 266.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 112.0 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 226.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 226.9 |
BN (mp-984) | <1 0 1> | <0 1 0> | 308.0 |
BN (mp-984) | <1 1 0> | <0 1 1> | 266.6 |
LiNbO3 (mp-3731) | <1 1 1> | <0 1 1> | 266.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 196.0 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 196.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 224.0 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 266.6 |
Al (mp-134) | <1 0 0> | <0 1 0> | 280.0 |
Al (mp-134) | <1 1 0> | <0 1 0> | 364.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 138.5 |
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 |
---|---|---|---|
Co2B2O5 (mp-510055) | 0.6055 | 0.315 | 3 |
Fe2BO4 (mp-566717) | 0.5538 | 0.512 | 3 |
Fe2BO4 (mp-735500) | 0.5425 | 0.512 | 3 |
Fe2BO4 (mp-505613) | 0.5775 | 0.017 | 3 |
Fe2BO4 (mp-565898) | 0.5824 | 0.017 | 3 |
Li2Mn(BO3)2 (mp-779312) | 0.2118 | 0.178 | 4 |
CoCu2(BO3)2 (mp-620325) | 0.3883 | 0.214 | 4 |
Li3VOF5 (mp-765453) | 0.5412 | 0.078 | 4 |
MnFeBO4 (mp-771061) | 0.5186 | 0.041 | 4 |
Li2V(CO3)2 (mp-765104) | 0.5354 | 0.085 | 4 |
RbLi2Cr2(BO3)3 (mp-770630) | 0.7067 | 0.216 | 5 |
Li3CrBAsO7 (mp-772733) | 0.7286 | 0.084 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv B O |
Final Energy/Atom-6.6269 eV |
Corrected Energy-319.3710 eV
-319.3710 eV = -291.5841 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 10.9320 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)