Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom1.089 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom2.562 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. |
Density3.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBN |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CdS (mp-672) | <1 0 0> | <0 0 1> | -8.113 | 86.3 |
Fe2O3 (mp-24972) | <1 1 1> | <0 0 1> | -6.341 | 253.4 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | -5.981 | 194.1 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | -5.419 | 221.1 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | -5.321 | 215.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | -5.168 | 194.1 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | -5.085 | 194.1 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | -4.944 | 280.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | -4.805 | 53.9 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | -4.514 | 242.6 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | -4.270 | 194.1 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | -4.162 | 107.8 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | -4.059 | 194.1 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | -3.977 | 210.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | -3.781 | 194.1 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | -3.358 | 296.5 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | -3.101 | 231.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | -3.033 | 167.1 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | -2.794 | 328.9 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | -2.780 | 172.5 |
Fe2O3 (mp-24972) | <1 1 0> | <0 0 1> | -2.722 | 242.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | -2.549 | 231.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | -2.448 | 32.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | -2.364 | 231.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | -2.333 | 248.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | -1.991 | 107.8 |
Fe2O3 (mp-24972) | <1 0 1> | <0 0 1> | -1.901 | 215.7 |
InP (mp-20351) | <1 1 0> | <0 0 1> | -1.773 | 151.0 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | -1.769 | 291.1 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | -1.698 | 167.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | -1.665 | 204.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | -1.609 | 204.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | -1.574 | 280.4 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | -1.541 | 91.7 |
CdS (mp-672) | <1 1 1> | <1 0 1> | -1.516 | 159.1 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | -1.511 | 188.7 |
C (mp-66) | <1 0 0> | <0 0 1> | -1.442 | 64.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | -1.440 | 231.8 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | -1.427 | 197.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | -1.265 | 194.1 |
Ga2O3 (mp-886) | <1 1 1> | <0 0 1> | -1.265 | 248.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | -1.253 | 43.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 1> | -1.228 | 195.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | -1.211 | 97.9 |
MgO (mp-1265) | <1 1 1> | <1 1 0> | -1.171 | 95.2 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 1> | -1.089 | 195.8 |
C (mp-48) | <1 0 1> | <0 0 1> | -1.053 | 59.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | -1.034 | 107.8 |
Mg (mp-153) | <1 0 1> | <0 0 1> | -0.999 | 204.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | -0.903 | 195.8 |
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 |
---|---|---|---|
CdInS2 (mp-20519) | 0.0407 | 0.190 | 3 |
LiTiS2 (mp-9615) | 0.1556 | 0.000 | 3 |
LiZrSe2 (mp-1001615) | 0.0738 | 0.000 | 3 |
LiTiTe2 (mp-10189) | 0.1447 | 0.014 | 3 |
LiSnS2 (mp-27683) | 0.1284 | 0.098 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.5051 | 1.300 | 4 |
Li8TiMn3O12 (mp-767679) | 0.5302 | 0.088 | 4 |
Na3Ni2SbO6 (mp-971678) | 0.5438 | 0.000 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.5156 | 0.073 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.5236 | 0.107 | 4 |
PbS (mp-1018019) | 0.0110 | 0.062 | 2 |
YN (mp-1017533) | 0.0134 | 0.355 | 2 |
TiAs (mp-568908) | 0.0134 | 0.234 | 2 |
NbC (mp-999377) | 0.0139 | 0.410 | 2 |
RuN (mp-1063836) | 0.0120 | 0.485 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5821 | 0.005 | 5 |
Na (mp-999501) | 0.2817 | 0.116 | 1 |
Xe (mp-979286) | 0.6284 | 0.006 | 1 |
Sb (mp-632286) | 0.6168 | 0.059 | 1 |
Bi (mp-567379) | 0.5530 | 0.062 | 1 |
Te (mp-570459) | 0.5638 | 0.044 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B N |
Final Energy/Atom-6.2268 eV |
Corrected Energy-24.9073 eV
-24.9073 eV = -24.9073 eV (uncorrected energy)
|
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)