Final Magnetic Moment0.010 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 / Atom0.018 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.156 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. |
Density8.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSmAg + Sm |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 0 0> | 194.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 289.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 267.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 292.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 341.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 194.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 245.3 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 289.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 267.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 178.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 267.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 321.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 200.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 289.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 312.1 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 144.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 200.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 178.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 289.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 356.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 111.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 223.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 194.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 194.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 321.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 200.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 334.4 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 321.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 44.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 312.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 89.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 146.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 200.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 217.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 200.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 267.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 334.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 289.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 200.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 223.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 289.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 334.4 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 243.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 356.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 111.5 |
BN (mp-984) | <0 0 1> | <1 1 1> | 289.6 |
BN (mp-984) | <1 0 0> | <1 0 1> | 267.9 |
BN (mp-984) | <1 1 0> | <1 0 1> | 267.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 178.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 334.4 |
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 |
---|---|---|---|
GaCo2Ni (mp-20551) | 0.1934 | 0.080 | 3 |
MnGaFe2 (mp-1065753) | 0.2212 | 0.037 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.4866 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.5077 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.5404 | 0.193 | 4 |
K3Y (mp-973271) | 0.0035 | 0.572 | 2 |
Rb3Ba (mp-975053) | 0.0036 | 0.154 | 2 |
Li3In (mp-976055) | 0.0141 | 0.009 | 2 |
InTc3 (mp-985564) | 0.0071 | 0.327 | 2 |
Zn3Ir (mp-865362) | 0.0142 | 0.000 | 2 |
Na (mp-974920) | 0.2513 | 0.005 | 1 |
Rb (mp-975519) | 0.1777 | 0.017 | 1 |
Ba (mp-1058581) | 0.2578 | 0.019 | 1 |
Tl (mp-151) | 0.2631 | 0.010 | 1 |
In (mp-1055994) | 0.1553 | 0.030 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Ag |
Final Energy/Atom-4.2294 eV |
Corrected Energy-16.9174 eV
-16.9174 eV = -16.9174 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)