Final Magnetic Moment0.026 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-0.031 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.040 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. |
Density7.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV3Sn |
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 |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 331.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 110.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 179.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 230.2 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 52.2 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 261.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 332.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 306.9 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 263.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 127.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 179.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 204.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 193.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 27.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 230.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 304.2 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 150.7 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 261.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 83.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 204.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 138.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 150.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 204.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 177.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 150.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 261.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 265.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 179.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 55.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 204.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 193.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 127.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 179.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 83.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 110.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 110.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 230.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 83.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 165.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 27.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 153.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 332.5 |
Te2W (mp-22693) | <1 1 1> | <1 0 0> | 230.2 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 313.3 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 208.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 332.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 204.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 177.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 261.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
-52 | 360 | 91 | 0 | 0 | 0 |
360 | -52 | 91 | 0 | 0 | 0 |
91 | 91 | 265 | 0 | 0 | 0 |
0 | 0 | 0 | -25 | 0 | 0 |
0 | 0 | 0 | 0 | -25 | 0 |
0 | 0 | 0 | 0 | 0 | -206 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
0.8 | 3.3 | -1.4 | 0 | 0 | 0 |
3.3 | 0.8 | -1.4 | 0 | 0 | 0 |
-1.4 | -1.4 | 4.7 | 0 | 0 | 0 |
0 | 0 | 0 | -40 | 0 | 0 |
0 | 0 | 0 | 0 | -40 | 0 |
0 | 0 | 0 | 0 | 0 | -4.9 |
Shear Modulus GV-77 GPa |
Bulk Modulus KV138 GPa |
Shear Modulus GR-65 GPa |
Bulk Modulus KR137 GPa |
Shear Modulus GVRH-71 GPa |
Bulk Modulus KVRH138 GPa |
Elastic Anisotropy0.90 |
Poisson's Ratio0.81 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
V3Cd (mp-983607) | 0.0892 | 0.327 | 2 |
Li3Dy (mp-977188) | 0.1013 | 0.213 | 2 |
YbGe3 (mp-972063) | 0.1350 | 0.036 | 2 |
Fe3Sn (mp-1080038) | 0.0888 | 0.425 | 2 |
Fe3Sn (mp-20883) | 0.1140 | 0.425 | 2 |
Tl (mp-972351) | 0.6941 | 0.000 | 1 |
Mn (mp-542909) | 0.6449 | 0.055 | 1 |
Hg (mp-569360) | 0.6989 | 0.001 | 1 |
W (mp-1065340) | 0.5889 | 0.491 | 1 |
Cs (mp-1012110) | 0.6364 | 0.046 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Sn_d |
Final Energy/Atom-7.8406 eV |
Corrected Energy-62.7251 eV
-62.7251 eV = -62.7251 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)