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 / Atom0.473 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.473 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. |
Density6.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSi + Sb |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KCl (mp-23193) | <1 1 0> | <1 0 0> | 179.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 107.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 180.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 215.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 254.2 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 310.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 252.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 180.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 179.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 107.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 108.1 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 254.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 358.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 358.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 252.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 179.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 101.7 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 101.7 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 248.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 143.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 203.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 215.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 179.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 143.5 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 310.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 251.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 310.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 251.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 215.2 |
BN (mp-984) | <1 0 1> | <1 0 1> | 254.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 310.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 71.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 310.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 108.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 324.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 108.1 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 251.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 252.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 358.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 143.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 179.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 62.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 215.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 310.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 35.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 252.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 180.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 203.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 287.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 251.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
111 | 68 | 27 | 0 | 0 | 0 |
68 | 111 | 27 | 0 | 0 | 0 |
27 | 27 | 73 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 21 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.8 | -8.5 | -2.4 | 0 | 0 | 0 |
-8.5 | 14.8 | -2.4 | 0 | 0 | 0 |
-2.4 | -2.4 | 15.4 | 0 | 0 | 0 |
0 | 0 | 0 | 996.5 | 0 | 0 |
0 | 0 | 0 | 0 | 996.5 | 0 |
0 | 0 | 0 | 0 | 0 | 46.7 |
Shear Modulus GV16 GPa |
Bulk Modulus KV60 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR54 GPa |
Shear Modulus GVRH9 GPa |
Bulk Modulus KVRH57 GPa |
Elastic Anisotropy29.30 |
Poisson's Ratio0.42 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg6SnB (mp-1099300) | 0.1760 | 0.445 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.3987 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3068 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3799 | 0.193 | 4 |
Ge3B (mp-976080) | 0.1138 | 0.982 | 2 |
Tl3Os (mp-1005760) | 0.1040 | 0.972 | 2 |
PaSe3 (mp-862867) | 0.0461 | 0.000 | 2 |
PaS3 (mp-862857) | 0.0905 | 0.000 | 2 |
PaTe3 (mp-862866) | 0.1060 | 0.000 | 2 |
Hg (mp-975272) | 0.2988 | 0.001 | 1 |
Tl (mp-972351) | 0.2722 | 0.000 | 1 |
Hg (mp-569360) | 0.2709 | 0.001 | 1 |
Eu (mp-1057315) | 0.2826 | 0.000 | 1 |
Pr (mp-1009594) | 0.2783 | 0.032 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Sb |
Final Energy/Atom-3.9801 eV |
Corrected Energy-31.8406 eV
-31.8406 eV = -31.8406 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)