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-0.245 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density7.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg3AuS2 |
Band Gap0.410 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 227.9 |
AlN (mp-661) | <1 0 0> | <1 -1 0> | 127.8 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 113.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 227.9 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 248.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 284.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 265.6 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 144.0 |
AlN (mp-661) | <1 0 1> | <1 -1 0> | 127.8 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 104.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 314.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 284.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 248.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 256.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 290.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 174.7 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 151.8 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 207.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 145.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 165.5 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 124.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 288.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 331.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 205.1 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 249.0 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 -1> | 246.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 68.4 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 284.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 222.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 137.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 193.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 137.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 213.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 159.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 166.0 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 303.4 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 284.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 227.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 290.5 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 174.7 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 341.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 189.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 174.7 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 124.5 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 174.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 137.9 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 193.1 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 249.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 205.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 199.3 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-0.23785 | 0.24883 | 0.00430 | -0.08682 | -0.02722 | 0.30158 |
0.20667 | 0.14281 | -0.07339 | 0.23818 | 0.18578 | 0.12930 |
0.23033 | 0.06374 | 0.03354 | 0.04012 | -0.20924 | -0.07092 |
Piezoelectric Modulus ‖eij‖max0.49346 C/m2 |
Crystallographic Direction vmax |
---|
-6.00000 |
1.00000 |
-3.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
9.52 | -0.12 | -1.36 |
-0.12 | 10.74 | 0.79 |
-1.36 | 0.79 | 10.16 |
Dielectric Tensor εij (total) |
||
---|---|---|
13.38 | -0.63 | -1.01 |
-0.63 | 16.59 | 0.13 |
-1.01 | 0.13 | 12.73 |
Polycrystalline dielectric constant
εpoly∞
10.14
|
Polycrystalline dielectric constant
εpoly
14.23
|
Refractive Index n3.18 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag Au S |
Final Energy/Atom-3.3647 eV |
Corrected Energy-21.5149 eV
-21.5149 eV = -20.1880 eV (uncorrected energy) - 1.3269 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)