Final Magnetic Moment0.001 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-0.038 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density14.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuAu |
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 MauguinImma [74] |
Hall-I 2b 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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 237.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 133.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 311.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 177.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 311.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 252.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 133.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 177.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 296.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 237.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 192.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 311.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 222.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 148.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 133.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 311.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 311.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 340.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 133.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 340.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 326.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 266.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 252.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 296.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 163.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 237.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 266.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 326.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 266.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 222.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 340.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 192.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 237.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 133.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 281.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 118.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 148.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 237.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 222.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 355.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 266.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 118.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 118.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 281.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 266.8 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 207.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 192.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 237.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 237.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 44.5 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaCuPt2 (mp-644280) | 0.3278 | 0.000 | 3 |
VSnRh2 (mp-669918) | 0.3248 | 0.011 | 3 |
YMg6Zr (mp-1022923) | 0.1518 | 0.046 | 3 |
CrSnRh2 (mp-1018066) | 0.3269 | 0.000 | 3 |
LiTlPd2 (mp-12716) | 0.3320 | 0.000 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.6527 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.6026 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.5685 | 0.193 | 4 |
ZrIn2 (mp-20800) | 0.2985 | 0.000 | 2 |
Mn2Au (mp-30409) | 0.2381 | 0.235 | 2 |
CdAu (mp-1404) | 0.3088 | 0.000 | 2 |
Hf2Cd (mp-1018156) | 0.3114 | 0.000 | 2 |
MgZr (mp-1094770) | 0.3104 | 0.109 | 2 |
Hg (mp-975272) | 0.5141 | 0.001 | 1 |
K (mp-972981) | 0.5328 | 0.008 | 1 |
Tl (mp-972351) | 0.5222 | 0.000 | 1 |
Hg (mp-569360) | 0.4281 | 0.001 | 1 |
Eu (mp-1057315) | 0.5299 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Au |
Final Energy/Atom-3.7244 eV |
Corrected Energy-74.4885 eV
-74.4885 eV = -74.4885 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)