Final Magnetic Moment0.011 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-0.765 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density8.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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/mbm [127] |
Hall-P 4 2ab |
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) | <1 0 1> | <1 0 0> | 150.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 203.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 213.1 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 222.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 211.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 150.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 298.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 150.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 60.6 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 203.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 150.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 170.5 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 298.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 271.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 90.4 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 255.8 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 298.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 222.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 341.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 170.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 127.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 211.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 90.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 271.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 213.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 60.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 150.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 170.5 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 341.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 271.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 255.8 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 298.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 341.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 271.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 255.8 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 298.4 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 213.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 301.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 270.9 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 296.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 331.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 301.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 127.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 270.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 331.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 298.4 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 270.9 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 298.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 271.3 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 298.4 |
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 |
---|---|---|---|
Gd2SnAu2 (mp-1080661) | 0.0796 | 0.000 | 3 |
U2SnPd2 (mp-21337) | 0.0707 | 0.087 | 3 |
Np2InPd2 (mp-1080543) | 0.0610 | 0.140 | 3 |
Nd2InPd2 (mp-21450) | 0.0720 | 0.000 | 3 |
Pr2InPd2 (mp-21870) | 0.0698 | 0.000 | 3 |
Hf3Ge2 (mp-976273) | 0.2569 | 0.000 | 2 |
Zr3Ga2 (mp-30684) | 0.1974 | 0.000 | 2 |
Ta3Ga2 (mp-16756) | 0.1481 | 0.000 | 2 |
Nb3Ga2 (mp-11393) | 0.1402 | 0.000 | 2 |
Nb3Si2 (mp-1078996) | 0.2252 | 0.022 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Cd Pd |
Final Energy/Atom-4.9090 eV |
Corrected Energy-49.0902 eV
-49.0902 eV = -49.0902 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)