Final Magnetic Moment1.999 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.861 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.233 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. |
Density6.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW8O21 + W |
Band Gap0.990 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 MauguinPba2 [32] |
HallP 2 2ab |
Point Groupmm2 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 328.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 262.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 109.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 122.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 114.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 114.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 343.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 288.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 114.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 240.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 114.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 195.3 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 226.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 218.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 131.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 114.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 371.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 267.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 305.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 150.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 328.2 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 114.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 343.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 267.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 284.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 343.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 301.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 350.1 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 226.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 288.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 245.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 350.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 76.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 144.4 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 152.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 262.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 240.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 196.9 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 216.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 240.7 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 216.6 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 218.8 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 267.1 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 306.3 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 216.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 228.9 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 240.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 76.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 216.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 216.6 |
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 |
---|---|---|---|
LiFeF5 (mp-776819) | 0.5603 | 0.264 | 3 |
LiVF5 (mp-776139) | 0.4442 | 0.089 | 3 |
LiV(OF)2 (mp-766149) | 0.6721 | 0.081 | 4 |
Bi2O5 (mvc-13490) | 0.5543 | 0.326 | 2 |
Mo2O5 (mvc-15882) | 0.2926 | 0.204 | 2 |
Cr2O5 (mvc-15502) | 0.7051 | 0.400 | 2 |
Ta2O5 (mvc-13894) | 0.2073 | 0.083 | 2 |
Sb2O5 (mvc-13867) | 0.3873 | 0.224 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: W_pv O |
Final Energy/Atom-7.3529 eV |
Corrected Energy-127.3681 eV
-127.3681 eV = -102.9412 eV (uncorrected energy) - 17.4040 eV (MP Advanced Correction) - 7.0229 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)