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-0.630 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. |
Density7.24 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> | 75.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 267.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 225.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 225.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 267.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 138.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 300.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 75.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 225.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 200.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 200.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 267.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 134.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 300.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 75.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 225.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 267.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 267.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 300.7 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 134.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 225.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 232.0 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 201.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 138.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 75.2 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 300.7 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 75.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 300.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 267.9 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 100.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 225.5 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 116.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 150.3 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 0> | 232.0 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 0> | 232.0 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 267.9 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 225.5 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 75.2 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 267.9 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 267.9 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 75.2 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 300.7 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 267.9 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 1> | 201.4 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 1> | 201.4 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 134.0 |
C (mp-48) | <1 0 0> | <1 0 0> | 134.0 |
C (mp-48) | <1 0 1> | <1 1 1> | 138.2 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 225.5 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 267.9 |
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 |
---|---|---|---|
LiErSn (mp-984635) | 0.1015 | 0.000 | 3 |
LiYSn (mp-504790) | 0.1843 | 0.000 | 3 |
CeAgSn (mp-31420) | 0.3756 | 0.000 | 3 |
LiCeSn (mp-1006328) | 0.2133 | 0.000 | 3 |
HfGaAu (mp-12952) | 0.4300 | 0.000 | 3 |
SrAu2 (mp-434) | 0.5159 | 0.000 | 2 |
CeZn2 (mp-1385) | 0.5057 | 0.000 | 2 |
ThHg2 (mp-2215) | 0.5071 | 0.000 | 2 |
CeCu2 (mp-2801) | 0.4339 | 0.000 | 2 |
HoZn2 (mp-2041) | 0.5169 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Tm_3 Sn_d |
Final Energy/Atom-4.0884 eV |
Corrected Energy-98.1224 eV
Uncorrected energy = -98.1224 eV
Corrected energy = -98.1224 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)