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 OrderingFiM |
Formation Energy / Atom-1.840 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.075 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. |
Density4.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoB4O7 + Co4B6O13 + CuO |
Band Gap0.090 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 1> | 287.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 244.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 302.3 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 287.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 302.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 146.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 229.8 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 172.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 120.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 151.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 342.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 146.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 244.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 272.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 293.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 293.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 172.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 332.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 332.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 272.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 229.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 293.2 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 229.8 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 272.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 195.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 293.2 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 211.6 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 287.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 211.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 362.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 244.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 332.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 302.3 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 287.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 241.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 293.2 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 287.3 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 241.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 244.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 211.6 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 287.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 114.9 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 272.0 |
Al (mp-134) | <1 0 0> | <0 1 0> | 211.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 293.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 211.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 244.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 97.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 172.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 90.7 |
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) | 0.6519 | 0.000 | 3 |
Mg2B2O5 (mp-5547) | 0.6476 | 0.000 | 3 |
Co2B2O5 (mp-510055) | 0.6531 | 0.032 | 3 |
Fe2BO4 (mp-505613) | 0.6131 | 0.010 | 3 |
Fe2BO4 (mp-565898) | 0.6304 | 0.010 | 3 |
Li2Mn(BO3)2 (mp-779312) | 0.4246 | 0.081 | 4 |
Li2Fe(BO3)2 (mp-778811) | 0.3883 | 0.073 | 4 |
Li9Cr4(BO3)8 (mp-763230) | 0.5157 | 0.091 | 4 |
CdCu2(BO3)2 (mp-560100) | 0.4244 | 0.058 | 4 |
Li9Cr4(BO3)8 (mp-765270) | 0.5462 | 0.084 | 4 |
RbLi2Cr2(BO3)3 (mp-770630) | 0.6345 | 0.099 | 5 |
Li3MnBAsO7 (mp-771436) | 0.6325 | 0.094 | 5 |
Li2FeBPO7 (mp-778767) | 0.6447 | 0.084 | 5 |
Li2VSiCO7 (mp-770348) | 0.6249 | 0.066 | 5 |
Li3CrBAsO7 (mp-772733) | 0.6283 | 0.086 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co Cu_pv B O |
Final Energy/Atom-6.5842 eV |
Corrected Energy-314.0547 eV
-314.0547 eV = -289.7037 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 7.4960 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)