Final Magnetic Moment0.799 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.033 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.291 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. |
Density7.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCeCuSn + CeCu5Sn |
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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 260.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 173.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 303.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 54.0 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 208.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 217.0 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 216.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 303.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 86.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 43.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 86.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 217.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 324.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 303.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 105.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 210.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 217.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 260.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 130.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 347.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 210.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 303.8 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 324.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 130.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 303.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 347.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 210.4 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 324.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 270.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 208.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 173.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 260.4 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 210.4 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 324.3 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 216.2 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 216.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 43.4 |
BN (mp-984) | <1 0 0> | <0 1 0> | 270.2 |
BN (mp-984) | <1 0 1> | <0 1 0> | 162.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 130.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 130.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 216.2 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 303.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 303.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 347.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 260.4 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 216.2 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 162.1 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 105.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 162.1 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaNdI4 (mp-569670) | 0.5273 | 0.105 | 3 |
Si2Ni7P5 (mp-582159) | 0.5291 | 0.047 | 3 |
LaSmI4 (mp-570477) | 0.5359 | 0.113 | 3 |
Tb5AgS8 (mp-33449) | 0.5492 | 0.030 | 3 |
Mn2FeGe5 (mp-1094148) | 0.5249 | 0.000 | 3 |
CrP2 (mp-7291) | 0.4963 | 0.000 | 2 |
Mn11Si19 (mp-567968) | 0.5127 | 0.006 | 2 |
Mn4Si7 (mp-680339) | 0.5200 | 0.000 | 2 |
Ge23Mo13 (mp-569901) | 0.5219 | 0.037 | 2 |
Zr11Sb18 (mp-542044) | 0.4391 | 0.007 | 2 |
Hg (mp-1077098) | 0.5971 | 0.020 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Cu_pv Sn_d |
Final Energy/Atom-4.3536 eV |
Corrected Energy-104.4861 eV
Uncorrected energy = -104.4861 eV
Corrected energy = -104.4861 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)