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-1.642 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density7.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg2O + WO3 |
Band Gap1.961 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 [2] |
Hall-P 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.
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 1> | 276.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 -1> | 250.2 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 222.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 -1> | 219.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 337.4 |
GaAs (mp-2534) | <1 1 0> | <1 -1 0> | 191.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 219.3 |
AlN (mp-661) | <1 0 1> | <1 -1 0> | 319.2 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 195.0 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 195.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 274.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 222.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 321.3 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 274.2 |
GaN (mp-804) | <0 0 1> | <1 -1 1> | 207.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 238.2 |
GaN (mp-804) | <1 0 1> | <1 -1 0> | 191.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 208.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 241.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 350.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 317.6 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 -1> | 254.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 241.0 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 222.2 |
InAs (mp-20305) | <1 1 1> | <0 1 -1> | 329.0 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 222.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 -1> | 274.2 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 0> | 191.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 321.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 317.6 |
InAs (mp-20305) | <1 0 0> | <0 1 -1> | 274.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 208.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 263.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 214.2 |
LiF (mp-1138) | <1 1 0> | <1 1 -1> | 166.8 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 241.0 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 219.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 219.3 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 166.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 307.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 138.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 222.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 219.3 |
Ag (mp-124) | <1 0 0> | <1 -1 0> | 319.2 |
Ag (mp-124) | <1 1 0> | <1 -1 0> | 191.5 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 289.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 208.4 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 241.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 -1> | 219.3 |
BN (mp-984) | <1 1 1> | <0 1 -1> | 274.2 |
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 |
---|---|---|---|
Cu2W2O7 (mp-772354) | 0.5510 | 0.097 | 3 |
MnV3O8 (mp-776217) | 0.5101 | 0.057 | 3 |
Na6W10O33 (mp-766152) | 0.4993 | 0.073 | 3 |
CuReO4 (mp-768337) | 0.4654 | 0.078 | 3 |
Cu2WO4 (mp-622026) | 0.5205 | 0.081 | 3 |
SrNb3NO7 (mp-775922) | 0.5449 | 0.082 | 4 |
BaNb3NO7 (mp-755370) | 0.6028 | 0.067 | 4 |
Li2VOF4 (mp-765942) | 0.6393 | 0.062 | 4 |
BaNb3NO7 (mp-755621) | 0.5944 | 0.076 | 4 |
BaNb3NO7 (mp-776448) | 0.5932 | 0.080 | 4 |
Nb2O5 (mp-680944) | 0.6781 | 0.000 | 2 |
ZrO2 (mp-755769) | 0.6559 | 0.052 | 2 |
TiO2 (mp-554278) | 0.6579 | 0.000 | 2 |
V6O13 (mp-18896) | 0.6876 | 0.023 | 2 |
V6O13 (mp-870306) | 0.6943 | 0.051 | 2 |
CuSb2H12(O3F4)2 (mp-553890) | 0.7256 | 0.001 | 5 |
Ba2Tm2Al3Si5N11O3 (mp-684728) | 0.7265 | 1.554 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Ag W_pv O |
Final Energy/Atom-6.4242 eV |
Corrected Energy-168.7024 eV
Uncorrected energy = -141.3324 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Composition-based energy adjustment (-4.438 eV/atom x 4.0 atoms) = -17.7520 eV
Corrected energy = -168.7024 eV
|
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)