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 / Atom0.062 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.074 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. |
Density8.76 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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) | <0 0 1> | <1 1 1> | 261.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 188.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 151.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 160.3 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 196.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 302.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 37.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 53.4 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 65.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 188.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 188.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 267.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 320.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 151.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 65.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 327.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 264.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 340.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 302.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 37.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 53.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 65.4 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 196.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 151.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 213.7 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 196.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 267.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 261.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 302.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 151.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 213.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 196.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 340.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 264.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 261.7 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 188.9 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 188.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 151.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 213.7 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 261.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 264.4 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 261.7 |
BN (mp-984) | <0 0 1> | <1 1 1> | 65.4 |
BN (mp-984) | <1 0 1> | <1 0 0> | 302.2 |
BN (mp-984) | <1 1 0> | <1 1 1> | 65.4 |
BN (mp-984) | <1 1 1> | <1 0 0> | 264.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 196.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 188.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 151.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 213.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
95 | 113 | 113 | 0 | 0 | 0 |
113 | 95 | 113 | 0 | 0 | 0 |
113 | 113 | 95 | 0 | 0 | 0 |
0 | 0 | 0 | 57 | 0 | 0 |
0 | 0 | 0 | 0 | 57 | 0 |
0 | 0 | 0 | 0 | 0 | 57 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-35.8 | 19.5 | 19.5 | 0 | 0 | 0 |
19.5 | -35.8 | 19.5 | 0 | 0 | 0 |
19.5 | 19.5 | -35.8 | 0 | 0 | 0 |
0 | 0 | 0 | 17.4 | 0 | 0 |
0 | 0 | 0 | 0 | 17.4 | 0 |
0 | 0 | 0 | 0 | 0 | 17.4 |
Shear Modulus GV31 GPa |
Bulk Modulus KV107 GPa |
Shear Modulus GR-30 GPa |
Bulk Modulus KR107 GPa |
Shear Modulus GVRH1 GPa |
Bulk Modulus KVRH107 GPa |
Elastic Anisotropy-10.20 |
Poisson's Ratio0.50 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
DyHoIn2 (mp-984767) | 0.0000 | 0.000 | 3 |
Yb2ZnPb (mp-977424) | 0.0000 | 0.000 | 3 |
BeW2Cl (mp-631535) | 0.0000 | 1.613 | 3 |
ReRuCl2 (mp-631417) | 0.0000 | 1.819 | 3 |
SrTa2Mn (mp-631358) | 0.0000 | 1.217 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.163 | 4 |
Rb3Pm (mp-983446) | 0.0000 | 0.624 | 2 |
Mn3Sn (mp-1018023) | 0.0000 | 0.223 | 2 |
Pd3N (mp-999296) | 0.0000 | 1.017 | 2 |
NbCr3 (mp-999390) | 0.0000 | 0.122 | 2 |
Mn3Ga (mp-999550) | 0.0000 | 0.086 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.339 | 1 |
U (mp-108) | 0.0000 | 0.269 | 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-4.0148 eV |
Corrected Energy-16.0593 eV
-16.0593 eV = -16.0593 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)