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-0.830 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.040 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. |
Density8.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSmAs2Pd3 + As2Pd + SmAs |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
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 1 1> | 331.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 135.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 135.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 109.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 127.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 315.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 225.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 146.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 164.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 164.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 237.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 135.2 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 132.6 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 243.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 146.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 109.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 331.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 329.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 254.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 164.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 243.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 310.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 270.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 331.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 310.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 36.6 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 265.2 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 194.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 164.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 146.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 291.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 340.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 91.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 90.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 135.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 146.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 329.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 292.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 318.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 180.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 315.4 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 274.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 135.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 91.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 54.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 315.4 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 191.2 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 91.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 18.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 128.0 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Eu(ZnGe)2 (mp-20771) | 0.0100 | 0.008 | 3 |
Sm(CuSi)2 (mp-3997) | 0.0692 | 0.000 | 3 |
Ca(CuSi)2 (mp-5486) | 0.0176 | 0.000 | 3 |
Ca(ZnGe)2 (mp-13911) | 0.0364 | 0.003 | 3 |
Nd(AsPd)2 (mp-12060) | 0.0758 | 0.000 | 3 |
La3Cu4(P2O)2 (mp-6309) | 0.5869 | 0.000 | 4 |
YbGa4 (mp-1088) | 0.1315 | 0.000 | 2 |
CaGa4 (mp-1976) | 0.1169 | 0.000 | 2 |
SrGa4 (mp-1827) | 0.1304 | 0.000 | 2 |
BaAl4 (mp-1903) | 0.0685 | 0.000 | 2 |
BaIn4 (mp-22687) | 0.1197 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 As Pd |
Final Energy/Atom-5.7079 eV |
Corrected Energy-28.5395 eV
Uncorrected energy = -28.5395 eV
Corrected energy = -28.5395 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)