Final Magnetic Moment8.000 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-2.399 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.249 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 [2] |
Hall-P 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 -1> | 200.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 225.9 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 125.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 184.9 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 200.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 267.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 344.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 195.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 344.3 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 97.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 57.6 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 293.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 287.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 219.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 219.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 125.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 -1> | 266.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 349.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 281.7 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 308.5 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 217.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 166.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 93.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 93.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 225.9 |
CdS (mp-672) | <1 0 0> | <0 1 -1> | 261.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 225.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 225.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 93.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 349.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 66.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 225.9 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 288.0 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 225.9 |
YVO4 (mp-19133) | <1 0 0> | <1 1 -1> | 133.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 349.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 -1> | 293.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 164.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 166.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 93.9 |
GaAs (mp-2534) | <1 1 1> | <0 1 -1> | 293.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 123.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 184.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 288.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 288.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 93.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 -1> | 293.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 143.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 281.7 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 250.2 |
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 |
---|---|---|---|
Mg2B2O5 (mp-18256) | 0.2044 | 0.000 | 3 |
Mg2B2O5 (mp-5547) | 0.1967 | 0.000 | 3 |
Cd2B2O5 (mp-7210) | 0.3274 | 0.000 | 3 |
Co2B2O5 (mp-510055) | 0.2166 | 0.223 | 3 |
Mg2B2O5 (mp-560772) | 0.1929 | 0.002 | 3 |
LiMn2(CO4)2 (mp-762184) | 0.4631 | 0.071 | 4 |
LiV2(CO4)2 (mp-763553) | 0.3755 | 0.099 | 4 |
LiV(CO3)2 (mp-763116) | 0.4588 | 0.031 | 4 |
LiMn2(CO4)2 (mp-762985) | 0.4505 | 0.072 | 4 |
Li2V(CO3)2 (mp-765106) | 0.4198 | 0.090 | 4 |
RbLi2Cr2(BO3)3 (mp-770630) | 0.7089 | 0.103 | 5 |
TeH14C2(NO2)4 (mp-758675) | 0.7153 | 0.083 | 5 |
Na3MgC2ClO6 (mp-23653) | 0.7331 | 0.000 | 5 |
NaAlH2CO5 (mp-644506) | 0.7486 | 0.000 | 5 |
H48PtW6C8(NO)24 (mp-773991) | 0.7213 | 0.069 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv B O |
Final Energy/Atom-7.5172 eV |
Corrected Energy-153.2649 eV
-153.2649 eV = -135.3100 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 7.0229 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)