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 / Atom-0.457 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density9.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 188.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 271.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 76.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 190.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 266.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 304.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 376.0 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 263.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 271.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 62.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 208.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 104.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 138.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 216.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 152.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 173.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 263.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 271.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 190.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 190.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 20.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 83.5 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 260.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 62.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 276.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 167.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 188.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 83.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 229.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 334.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 342.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 83.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 376.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 334.2 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 276.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 62.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 228.1 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 303.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 266.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 263.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 188.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 104.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 146.2 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 303.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 146.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 271.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 146.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 271.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 146.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 38.0 |
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 |
---|---|---|---|
YAgSn (mp-5729) | 0.0630 | 0.000 | 3 |
TbAgSn (mp-31422) | 0.0685 | 0.000 | 3 |
SmAgPb (mp-570855) | 0.0448 | 0.000 | 3 |
YbZnSn (mp-11831) | 0.0762 | 0.000 | 3 |
CaZnPb (mp-1096880) | 0.0776 | 0.000 | 3 |
LiTb(CuP)2 (mp-8220) | 0.6870 | 0.000 | 4 |
LiSm(CuP)2 (mp-973019) | 0.6829 | 0.000 | 4 |
LiYb(CuP)2 (mp-1024988) | 0.6803 | 0.000 | 4 |
LiY(CuP)2 (mp-1018791) | 0.6860 | 0.000 | 4 |
LiCe(CuP)2 (mp-1018784) | 0.7091 | 0.000 | 4 |
SrIn2 (mp-20074) | 0.2645 | 0.000 | 2 |
EuTl2 (mp-30630) | 0.2296 | 0.000 | 2 |
EuIn2 (mp-636316) | 0.2748 | 0.000 | 2 |
YbIn2 (mp-568058) | 0.2479 | 0.000 | 2 |
CaIn2 (mp-21068) | 0.2319 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Ag Pb_d |
Final Energy/Atom-4.2282 eV |
Corrected Energy-25.3692 eV
Uncorrected energy = -25.3692 eV
Corrected energy = -25.3692 eV
|
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)