Final Magnetic Moment0.053 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-0.131 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.044 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. |
Density9.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3Sn + Ni3Sn2 + 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%)
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 0> | 252.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 178.5 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 252.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 285.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 302.9 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 202.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 142.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 321.3 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 252.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 214.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 321.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 247.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 309.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 142.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 249.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 178.5 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 151.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 107.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 321.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 321.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 321.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 285.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 247.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 178.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 142.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 202.0 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 61.8 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 309.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 285.6 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 302.9 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 185.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 202.0 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 309.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 178.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 35.7 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 178.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 50.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 321.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 357.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 321.3 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 61.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 61.8 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 249.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 142.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 202.0 |
Al (mp-134) | <1 1 1> | <1 1 1> | 247.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 302.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 309.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 142.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 214.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
145 | 149 | 149 | 0 | 0 | 0 |
149 | 145 | 149 | 0 | 0 | 0 |
149 | 149 | 145 | 0 | 0 | 0 |
0 | 0 | 0 | 87 | 0 | 0 |
0 | 0 | 0 | 0 | 87 | 0 |
0 | 0 | 0 | 0 | 0 | 87 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-160.9 | 81.6 | 81.6 | 0 | 0 | 0 |
81.6 | -160.9 | 81.6 | 0 | 0 | 0 |
81.6 | 81.6 | -160.9 | 0 | 0 | 0 |
0 | 0 | 0 | 11.6 | 0 | 0 |
0 | 0 | 0 | 0 | 11.6 | 0 |
0 | 0 | 0 | 0 | 0 | 11.6 |
Shear Modulus GV51 GPa |
Bulk Modulus KV148 GPa |
Shear Modulus GR-5 GPa |
Bulk Modulus KR148 GPa |
Shear Modulus GVRH23 GPa |
Bulk Modulus KVRH148 GPa |
Elastic Anisotropy-52.79 |
Poisson's Ratio0.43 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnCo2Sb (mp-5396) | 0.0000 | 0.000 | 3 |
TiFe2Sn (mp-19963) | 0.0000 | 0.000 | 3 |
MnGaCo2 (mp-21171) | 0.0000 | 0.000 | 3 |
Mn2AlCo (mp-13079) | 0.0000 | 0.089 | 3 |
ZrZnCu2 (mp-11366) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Mn3Si (mp-20211) | 0.0000 | 0.000 | 2 |
NaIn (mp-20628) | 0.0000 | 0.000 | 2 |
NdMg3 (mp-1787) | 0.0000 | 0.000 | 2 |
AlFe3 (mp-2018) | 0.0000 | 0.004 | 2 |
AlCu3 (mp-12777) | 0.0000 | 0.025 | 2 |
Sr (mp-95) | 0.0000 | 0.013 | 1 |
Yb (mp-71) | 0.0000 | 0.017 | 1 |
Fe (mp-13) | 0.0000 | 0.000 | 1 |
Nb (mp-75) | 0.0000 | 0.000 | 1 |
Li (mp-135) | 0.0000 | 0.005 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Ni_pv Sn_d |
Final Energy/Atom-5.0440 eV |
Corrected Energy-20.1759 eV
Uncorrected energy = -20.1759 eV
Corrected energy = -20.1759 eV
|
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)