Final Magnetic Moment5.000 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-2.368 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. |
Density2.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnCO3 + CoCO3 + Li3PO4 |
Band Gap2.021 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 MauguinPm [6] |
HallP 2y |
Point Groupm |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 1 -1> | 300.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 163.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 124.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 248.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 320.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 169.1 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 66.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 211.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 163.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 358.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 293.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 225.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 320.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 211.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 211.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 261.1 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 211.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 163.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 261.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 186.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 65.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 130.5 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 278.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 211.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 261.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 236.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 97.9 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 228.4 |
BN (mp-984) | <0 0 1> | <0 1 1> | 213.6 |
BN (mp-984) | <1 1 0> | <1 1 1> | 236.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 310.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 124.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 195.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 228.4 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 225.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 236.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 -1> | 225.4 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 199.4 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 236.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 277.2 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 124.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 338.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 326.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 -1> | 225.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 225.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 195.8 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 225.4 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 300.5 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 253.7 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 248.4 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hg2SeO5 (mp-30123) | 0.7384 | 0.000 | 3 |
Li3Fe3(BO3)4 (mp-767662) | 0.6905 | 0.362 | 4 |
Li3Si2Bi3O10 (mp-757200) | 0.6864 | 0.053 | 4 |
Na3Ca(BO2)5 (mp-542719) | 0.6951 | 0.000 | 4 |
Na3Ca(BO2)5 (mp-614628) | 0.6557 | 0.002 | 4 |
Li3Ni(BO2)5 (mp-771081) | 0.6615 | 0.092 | 4 |
Li3CoPCO7 (mp-767928) | 0.2181 | 0.187 | 5 |
Li3CoPCO7 (mp-767912) | 0.1723 | 0.173 | 5 |
Li3VPCO7 (mp-767894) | 0.1868 | 0.153 | 5 |
Li3FePCO7 (mp-767888) | 0.2240 | 0.162 | 5 |
Li3NiPCO7 (mp-767883) | 0.2048 | 0.096 | 5 |
Li12MnFe3P4(CO7)4 (mp-767694) | 0.0936 | 0.042 | 6 |
Li12Mn3VP4(CO7)4 (mp-767666) | 0.0735 | 0.054 | 6 |
Li12VCr3P4(CO7)4 (mp-767735) | 0.0878 | 0.075 | 6 |
Li6VCrP2(CO7)2 (mp-767288) | 0.0758 | 0.080 | 6 |
Li6MnFeP2(CO7)2 (mp-767285) | 0.1117 | 0.046 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Co P C O |
Final Energy/Atom-6.7095 eV |
Corrected Energy-375.6661 eV
-375.6661 eV = -348.8923 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 7.1097 eV (MP Advanced Correction)
|
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)