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-1.899 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.055 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. |
Density8.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW8O21 + W |
Band Gap2.611 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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 152.3 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 121.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 152.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 226.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 304.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 274.1 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 113.4 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 107.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 185.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 259.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 91.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 259.7 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 240.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 109.3 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 336.0 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 336.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 243.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 185.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 274.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 335.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 185.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 144.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 109.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 109.3 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 259.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 91.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 240.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 243.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 205.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 335.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 91.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 274.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 243.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 91.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 111.3 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 240.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 259.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 335.0 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 274.1 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 333.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 336.0 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 192.0 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 222.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 60.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 152.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 152.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 335.0 |
BN (mp-984) | <0 0 1> | <0 1 1> | 192.0 |
BN (mp-984) | <1 0 0> | <0 1 1> | 240.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 335.0 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn6OF11 (mp-778735) | 0.3725 | 0.036 | 3 |
VOF (mp-765687) | 0.3966 | 0.002 | 3 |
Mn2OF3 (mp-768014) | 0.3806 | 0.097 | 3 |
MgMo3O8 (mvc-3235) | 0.3720 | 0.171 | 3 |
Mn2OF3 (mp-765034) | 0.3720 | 0.056 | 3 |
Cr3Fe2Sb3O16 (mp-775288) | 0.4584 | 0.121 | 4 |
AlTe(WO4)2 (mvc-691) | 0.4696 | 0.239 | 4 |
AlV(WO4)2 (mvc-704) | 0.4488 | 0.014 | 4 |
YCr(WO4)2 (mvc-807) | 0.4697 | 0.059 | 4 |
TaAl(WO4)2 (mvc-640) | 0.4210 | 0.088 | 4 |
WO2 (mvc-2118) | 0.3938 | 0.042 | 2 |
MoO2 (mvc-13677) | 0.4136 | 0.078 | 2 |
BiO2 (mvc-15392) | 0.3931 | 0.090 | 2 |
MoO2 (mvc-5806) | 0.1216 | 0.090 | 2 |
VO2 (mp-25145) | 0.4054 | 0.123 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: W_pv O |
Final Energy/Atom-7.5986 eV |
Corrected Energy-228.4113 eV
-228.4113 eV = -182.3667 eV (uncorrected energy) - 34.8080 eV (MP Advanced Correction) - 11.2366 eV (MP Anion Correction)
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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)