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-0.136 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density4.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRbSn + Sn |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 0 0> | 219.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 219.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 219.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 219.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 219.0 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 303.4 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 303.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 227.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 54.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 140.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 54.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 219.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 350.3 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 280.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 87.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 151.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 43.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 131.4 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 151.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 219.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 219.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 175.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 43.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 140.3 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 187.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 219.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 210.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 280.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 303.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 131.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 54.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 274.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 140.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 131.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 280.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 306.5 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 227.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 262.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 227.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 131.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 274.1 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 227.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 262.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 140.3 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 280.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 219.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 219.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 219.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 164.5 |
BN (mp-984) | <1 0 0> | <1 0 0> | 306.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
103 | 26 | 32 | 0 | 0 | 0 |
26 | 103 | 32 | 0 | 0 | 0 |
32 | 32 | 39 | 0 | 0 | 0 |
0 | 0 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 8 | 0 |
0 | 0 | 0 | 0 | 0 | 38 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13 | 0 | -10.6 | 0 | 0 | 0 |
0 | 13 | -10.6 | 0 | 0 | 0 |
-10.6 | -10.6 | 42.6 | 0 | 0 | 0 |
0 | 0 | 0 | 120.3 | 0 | 0 |
0 | 0 | 0 | 0 | 120.3 | 0 |
0 | 0 | 0 | 0 | 0 | 26 |
Shear Modulus GV21 GPa |
Bulk Modulus KV47 GPa |
Shear Modulus GR13 GPa |
Bulk Modulus KR38 GPa |
Shear Modulus GVRH17 GPa |
Bulk Modulus KVRH43 GPa |
Elastic Anisotropy3.50 |
Poisson's Ratio0.32 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Sn_d |
Final Energy/Atom-3.3756 eV |
Corrected Energy-27.0044 eV
-27.0044 eV = -27.0044 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)