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 OrderingFiM |
Formation Energy / Atom-1.850 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.105 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. |
Density9.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW8O21 + W |
Band Gap0.374 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 327.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 286.5 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 132.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 327.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 163.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 286.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 274.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 327.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 132.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 286.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 245.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 198.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 81.8 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 264.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 286.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 274.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 204.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 260.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 105.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 163.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 208.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 245.5 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 330.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 312.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 208.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 81.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 122.8 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 260.1 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 198.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 204.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 210.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 245.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 182.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 286.5 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 208.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 204.6 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 198.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 330.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 274.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 122.8 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 208.1 |
Al (mp-134) | <1 0 0> | <0 1 0> | 312.1 |
Al (mp-134) | <1 1 0> | <0 1 0> | 208.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 274.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 260.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 274.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 286.5 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 312.1 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 312.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 260.1 |
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 |
---|---|---|---|
Mn6OF11 (mp-764092) | 0.3369 | 0.031 | 3 |
Fe3(OF2)2 (mp-763816) | 0.3350 | 0.792 | 3 |
CrReO4 (mp-31628) | 0.2837 | 0.025 | 3 |
Sc(ReO3)2 (mp-558610) | 0.3100 | 0.006 | 3 |
Mn6O7F5 (mp-762572) | 0.3243 | 0.079 | 3 |
LiV2OF5 (mp-863884) | 0.3484 | 0.134 | 4 |
AlMo(WO4)2 (mvc-685) | 0.3668 | 0.075 | 4 |
AlTe(WO4)2 (mvc-691) | 0.3451 | 0.239 | 4 |
AlSn(WO4)2 (mvc-732) | 0.3321 | 0.109 | 4 |
LiV2OF5 (mp-861457) | 0.3429 | 0.210 | 4 |
TiO2 (mp-775938) | 0.3980 | 0.039 | 2 |
ZrO2 (mp-775980) | 0.4115 | 0.051 | 2 |
SiO2 (mp-32667) | 0.4080 | 0.241 | 2 |
HfO2 (mp-776097) | 0.4076 | 0.028 | 2 |
TcO2 (mp-33137) | 0.3984 | 0.000 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: W_pv O |
Final Energy/Atom-7.5491 eV |
Corrected Energy-340.8335 eV
-340.8335 eV = -271.7665 eV (uncorrected energy) - 52.2120 eV (MP Advanced Correction) - 16.8550 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)