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-1.750 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.627 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. |
Density10.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSm4Au2O9 + Au + Au2O3 |
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/mmm [123] |
Hall-P 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 177.3 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 127.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 240.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 301.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 141.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 159.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 180.6 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 230.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 150.5 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 170.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 301.5 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 230.5 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 279.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 139.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 159.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 240.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 255.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 159.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 279.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 300.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 210.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 301.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 180.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 340.4 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 174.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 210.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 30.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 88.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 195.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 150.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 210.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 141.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 159.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 159.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 139.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 141.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 276.6 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 297.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 150.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 210.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 266.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 88.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 319.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 90.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 210.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 319.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 138.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 90.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 90.3 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 270.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
246 | 140 | 66 | 0 | 0 | 0 |
140 | 246 | 66 | 0 | 0 | 0 |
66 | 66 | 189 | 0 | 0 | 0 |
0 | 0 | 0 | -61 | 0 | 0 |
0 | 0 | 0 | 0 | -61 | 0 |
0 | 0 | 0 | 0 | 0 | 21 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.2 | -3.2 | -1.0 | 0 | 0 | 0.0 |
-3.2 | 6.2 | -1.0 | 0 | 0 | -0.0 |
-1.0 | -1.0 | 6.0 | 0 | 0 | -0.0 |
0 | 0 | 0 | -16.4 | 0 | 0 |
0 | 0 | 0 | 0 | -16.4 | 0 |
0.0 | -0.0 | -0.0 | 0 | 0 | 47.0 |
Shear Modulus GV7 GPa |
Bulk Modulus KV136 GPa |
Shear Modulus GR109 GPa |
Bulk Modulus KR129 GPa |
Shear Modulus GVRH58 GPa |
Bulk Modulus KVRH133 GPa |
Elastic Anisotropy-4.61 |
Poisson's Ratio0.31 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Au O |
Final Energy/Atom-5.8852 eV |
Corrected Energy-56.4787 eV
-56.4787 eV = -52.9672 eV (uncorrected energy) - 3.5114 eV (MP Anion Correction)
|
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)