Final Magnetic Moment1.815 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-1.096 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.259 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. |
Density5.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa(AgO2)2 |
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 MauguinP3m1 [156] |
HallP 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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) | <0 0 1> | <0 0 1> | 267.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 267.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 344.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 214.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 344.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 267.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 153.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 267.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 186.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 114.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 153.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 267.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 186.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 186.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 267.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 267.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 186.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 191.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 306.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 267.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 114.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 191.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 114.8 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 190.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 214.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 186.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 267.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 114.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 267.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 267.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 191.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 153.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 38.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 306.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 38.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 267.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 114.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 191.4 |
Al (mp-134) | <1 1 0> | <1 1 0> | 186.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 114.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 306.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 107.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 153.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 214.9 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 186.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 191.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 267.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 267.9 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 191.4 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 214.9 |
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 |
---|---|---|---|
Li4Mn5O12 (mp-691115) | 0.1454 | 0.000 | 3 |
Li7Mn8O20 (mp-769440) | 0.1504 | 0.020 | 3 |
Li7Ti11O24 (mp-766393) | 0.1435 | 0.001 | 3 |
Zn3Co9O16 (mp-766725) | 0.1580 | 0.216 | 3 |
Zn(SnO2)2 (mvc-9600) | 0.1446 | 0.217 | 3 |
Li2Ti3FeO8 (mp-775306) | 0.1609 | 0.005 | 4 |
Li3Ti6Co3O16 (mp-773984) | 0.1584 | 0.026 | 4 |
Li2Cr3CuO8 (mp-765795) | 0.1621 | 0.092 | 4 |
Li3Ti6Zn3O16 (mp-773081) | 0.1599 | 0.013 | 4 |
Li2Cr3CoO8 (mp-761675) | 0.1607 | 0.071 | 4 |
Co3O4 (mp-559191) | 0.2690 | 0.010 | 2 |
In3S4 (mp-556597) | 0.2863 | 0.042 | 2 |
Co3O4 (mp-18748) | 0.2748 | 0.010 | 2 |
Ni3S4 (mp-1050) | 0.2901 | 0.000 | 2 |
Sn3N4 (mp-16031) | 0.2955 | 0.000 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.2863 | 0.894 | 5 |
Li4Mn2Fe3Co3O16 (mp-761441) | 0.2897 | 0.079 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.2475 | 0.019 | 5 |
Li4Ti3Mn3(NiO8)2 (mp-770507) | 0.2939 | 0.061 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.2459 | 0.080 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7235 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7252 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.7280 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7261 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7274 | 0.661 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ag O |
Final Energy/Atom-4.6177 eV |
Corrected Energy-210.7997 eV
-210.7997 eV = -193.9448 eV (uncorrected energy) - 16.8550 eV (MP Anion 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)