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 / Atom-0.756 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density9.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSmAs + Au + As |
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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 315.9 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 135.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 125.9 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 123.3 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 225.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 198.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 148.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 82.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 293.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 248.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 335.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 82.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 281.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 231.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 165.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 66.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 231.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 45.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 82.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 264.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 293.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 248.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 314.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 167.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 335.8 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 180.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 314.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 16.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 118.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 315.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 380.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 308.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 231.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 167.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 331.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 84.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 178.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 225.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 281.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 132.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 148.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 167.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 215.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 115.8 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 308.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 209.9 |
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 |
---|---|---|---|
ZrCuSi2 (mp-19953) | 0.2554 | 0.017 | 3 |
NdAgAs2 (mp-10816) | 0.2487 | 0.005 | 3 |
DyAgSb2 (mp-10965) | 0.2068 | 0.000 | 3 |
YAgSb2 (mp-1078739) | 0.2281 | 0.000 | 3 |
LuCuAs2 (mp-1079944) | 0.2484 | 0.000 | 3 |
ZrCuSiP (mp-20588) | 0.3532 | 0.000 | 4 |
TiCuGeAs (mp-1078472) | 0.2485 | 0.046 | 4 |
ZrCuGeAs (mp-1078698) | 0.2565 | 0.000 | 4 |
TiCuSiAs (mp-1080455) | 0.3756 | 0.012 | 4 |
HfCuGeAs (mp-1080723) | 0.2319 | 0.000 | 4 |
CaPd2 (mp-1063133) | 0.6997 | 0.297 | 2 |
ThFe2 (mp-1062988) | 0.5721 | 0.384 | 2 |
EuPd2 (mp-1063311) | 0.7392 | 0.313 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 As Au |
Final Energy/Atom-5.0836 eV |
Corrected Energy-40.6688 eV
-40.6688 eV = -40.6688 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)