Final Magnetic Moment0.032 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-0.572 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. |
Density8.35 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 MauguinImmm [71] |
Hall-I 2 2 |
Point Groupmmm |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 294.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 294.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 314.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 294.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 333.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 274.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 274.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 117.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 314.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 157.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 157.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 333.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 314.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 235.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 157.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 333.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 353.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 215.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 314.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 314.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 333.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 274.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 196.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 274.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 314.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 294.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 333.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 314.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 78.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 372.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 372.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 372.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 353.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 333.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 255.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 255.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 98.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 294.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 176.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 137.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 176.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 372.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 98.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 333.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 137.4 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 0 1> | 137.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 235.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 117.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 314.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 137.4 |
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 |
---|---|---|---|
RbMg6W (mp-1017182) | 0.6272 | 0.508 | 3 |
BaMg6W (mp-1016559) | 0.6409 | 0.415 | 3 |
RbMg6W (mp-1098290) | 0.6371 | 0.508 | 3 |
Nb5Ga13 (mp-1072) | 0.3334 | 0.070 | 2 |
ScSn2 (mp-2398) | 0.5078 | 0.000 | 2 |
Er3Sn7 (mp-1079090) | 0.2169 | 0.000 | 2 |
Ho3Sn7 (mp-1079218) | 0.2274 | 0.000 | 2 |
Tb3Sn7 (mp-1079704) | 0.3423 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Sn_d |
Final Energy/Atom-4.7679 eV |
Corrected Energy-76.2866 eV
-76.2866 eV = -76.2866 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)