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 / Atom0.000 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density8.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuSn + Cu |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.001 | 106.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.003 | 239.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.003 | 120.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.004 | 345.6 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.004 | 79.8 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 0.007 | 208.7 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 0.011 | 251.2 |
BN (mp-984) | <1 1 0> | <1 1 0> | 0.011 | 167.0 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.012 | 313.3 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.013 | 26.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.013 | 26.6 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.019 | 106.3 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.020 | 186.1 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.021 | 96.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 0.023 | 48.2 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 0.029 | 125.2 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 0> | 0.029 | 216.9 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 0.037 | 333.9 |
Cu (mp-30) | <1 1 0> | <1 1 1> | 0.038 | 148.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.039 | 106.3 |
SrTiO3 (mp-4651) | <1 1 1> | <1 1 0> | 0.043 | 208.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.043 | 186.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.044 | 26.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.046 | 289.2 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | 0.046 | 167.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.048 | 96.4 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.048 | 120.5 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.050 | 79.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 0.050 | 167.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.061 | 26.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.061 | 216.9 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.065 | 192.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.065 | 96.4 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.066 | 96.4 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.074 | 192.8 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 0.075 | 208.7 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.076 | 120.5 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.077 | 53.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.079 | 120.5 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.081 | 192.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 1> | 0.082 | 346.4 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.083 | 53.2 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.083 | 53.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.084 | 186.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.086 | 186.1 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 0.088 | 208.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.089 | 192.8 |
TiO2 (mp-390) | <1 0 1> | <1 1 1> | 0.089 | 198.0 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.091 | 192.8 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.093 | 106.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
138 | 86 | 83 | 0 | 0 | 0 |
86 | 138 | 83 | 0 | 0 | 0 |
83 | 83 | 182 | 0 | 0 | 0 |
0 | 0 | 0 | 50 | 0 | 0 |
0 | 0 | 0 | 0 | 50 | 0 |
0 | 0 | 0 | 0 | 0 | 26 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13 | -6.2 | -3.1 | 0 | 0 | 0 |
-6.2 | 13 | -3.1 | 0 | 0 | 0 |
-3.1 | -3.1 | 8.3 | 0 | 0 | 0 |
0 | 0 | 0 | 19.9 | 0 | 0 |
0 | 0 | 0 | 0 | 19.9 | 0 |
0 | 0 | 0 | 0 | 0 | 38.4 |
Shear Modulus GV39 GPa |
Bulk Modulus KV107 GPa |
Shear Modulus GR36 GPa |
Bulk Modulus KR106 GPa |
Shear Modulus GVRH37 GPa |
Bulk Modulus KVRH106 GPa |
Elastic Anisotropy0.49 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.5710 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.4457 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.5092 | 0.193 | 4 |
TbAg3 (mp-981748) | 0.0678 | 0.049 | 2 |
Ni3Hg (mp-976935) | 0.0733 | 0.197 | 2 |
InNi3 (mp-1080093) | 0.0200 | 0.024 | 2 |
Mn3Ir (mp-864735) | 0.0381 | 0.000 | 2 |
InNi3 (mp-22469) | 0.0749 | 0.024 | 2 |
Hg (mp-975272) | 0.4450 | 0.001 | 1 |
K (mp-972981) | 0.4627 | 0.008 | 1 |
Tl (mp-972351) | 0.4036 | 0.000 | 1 |
Hg (mp-569360) | 0.4138 | 0.001 | 1 |
Eu (mp-1057315) | 0.4622 | 0.000 | 1 |
Explore more synthesis descriptions for materials of composition Cu3Sn.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Sn_d |
Final Energy/Atom-4.0765 eV |
Corrected Energy-32.6118 eV
-32.6118 eV = -32.6118 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)