Final Magnetic Moment2.001 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-1.202 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.071 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. |
Density5.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO2 + AgO |
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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
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) | <1 0 0> | <1 0 0> | 79.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 367.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 316.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 344.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 160.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 298.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 275.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 321.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 160.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 137.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 237.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 275.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 137.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 68.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 183.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 316.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 247.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 160.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 206.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 206.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 247.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 114.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 275.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 68.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 206.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 367.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 158.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 298.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 206.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 367.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 91.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 158.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 367.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 68.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 91.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 275.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 275.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 367.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 91.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 206.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 68.8 |
BN (mp-984) | <1 1 1> | <1 1 0> | 137.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 79.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 160.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 22.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 206.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 275.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 206.5 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CdGeO3 (mp-8275) | 0.1920 | 0.022 | 3 |
ZnAgF3 (mp-998537) | 0.1633 | 0.018 | 3 |
CdCoO3 (mp-770662) | 0.2223 | 0.065 | 3 |
AgSbO3 (mp-545999) | 0.2314 | 0.000 | 3 |
NaSbO3 (mp-4482) | 0.0887 | 0.000 | 3 |
Li2SnTeO6 (mp-8673) | 0.4342 | 0.000 | 4 |
LiMnOF2 (mp-765319) | 0.3918 | 0.100 | 4 |
Li2ZrTeO6 (mp-6782) | 0.4033 | 0.012 | 4 |
Na2GeTeO6 (mp-10340) | 0.1788 | 0.000 | 4 |
Mn2Nb2Zn2O9 (mvc-12113) | 0.4435 | 0.034 | 4 |
Pb2O3 (mp-20078) | 0.5315 | 0.009 | 2 |
Te2Ir (mp-569322) | 0.5223 | 0.012 | 2 |
Cd3N2 (mp-569957) | 0.5522 | 0.407 | 2 |
Zn3N2 (mp-9460) | 0.4899 | 0.000 | 2 |
TiS2 (mp-1072088) | 0.5632 | 0.118 | 2 |
Li4ZrNb(TeO6)2 (mp-756177) | 0.4672 | 0.058 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.4723 | 0.083 | 5 |
LaZnFeCuO6 (mvc-9037) | 0.5570 | 0.115 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.4982 | 0.080 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.4941 | 0.058 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv Ag O |
Final Energy/Atom-5.8124 eV |
Corrected Energy-65.6995 eV
-65.6995 eV = -58.1240 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction) - 3.3617 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)