Final Magnetic Moment0.002 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 / Atom0.544 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.544 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. |
Density17.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRe + 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%)
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 272.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 214.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 236.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 183.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 227.3 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 53.6 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 268.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 341.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 198.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 131.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 183.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 198.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 113.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 236.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 341.1 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 154.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 183.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 85.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 53.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 136.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 183.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 209.9 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 209.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 154.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 272.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 183.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 56.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 209.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 198.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 131.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 183.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 116.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 113.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 28.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 131.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 236.1 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 193.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 85.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 113.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 28.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 157.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 318.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 236.1 |
Te2W (mp-22693) | <1 1 1> | <1 0 0> | 236.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 314.9 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 214.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 341.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 209.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 181.8 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 268.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
244 | 301 | 212 | 0 | 0 | 0 |
301 | 244 | 212 | 0 | 0 | 0 |
212 | 212 | 428 | 0 | 0 | 0 |
0 | 0 | 0 | -7 | 0 | 0 |
0 | 0 | 0 | 0 | -7 | 0 |
0 | 0 | 0 | 0 | 0 | -29 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-7.2 | 10.1 | -1.5 | 0 | 0 | 0 |
10.1 | -7.2 | -1.5 | 0 | 0 | 0 |
-1.5 | -1.5 | 3.8 | 0 | 0 | 0 |
0 | 0 | 0 | -144.9 | 0 | 0 |
0 | 0 | 0 | 0 | -144.9 | 0 |
0 | 0 | 0 | 0 | 0 | -34.6 |
Shear Modulus GV4 GPa |
Bulk Modulus KV263 GPa |
Shear Modulus GR-14 GPa |
Bulk Modulus KR259 GPa |
Shear Modulus GVRH-5 GPa |
Bulk Modulus KVRH261 GPa |
Elastic Anisotropy-6.43 |
Poisson's Ratio0.51 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2506 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1247 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3617 | 0.193 | 4 |
CaNd3 (mp-983582) | 0.0165 | 0.088 | 2 |
YbSm3 (mp-981364) | 0.0156 | 0.085 | 2 |
Re3Ru (mp-974625) | 0.0176 | 0.011 | 2 |
ErPu3 (mp-1006258) | 0.0159 | 0.211 | 2 |
Li3Mg (mp-1094598) | 0.0144 | 0.006 | 2 |
Ti (mp-46) | 0.0766 | 0.004 | 1 |
Tb (mp-1059813) | 0.0767 | 0.019 | 1 |
Lu (mp-1059288) | 0.0767 | 0.000 | 1 |
Ho (mp-1058701) | 0.0767 | 0.014 | 1 |
Er (mp-1057464) | 0.0768 | 0.010 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv Sn_d |
Final Energy/Atom-9.7870 eV |
Corrected Energy-78.2962 eV
-78.2962 eV = -78.2962 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)