Final Magnetic Moment3.000 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-2.493 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density4.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP3(WO6)2 + LiPO3 + W |
Band Gap3.744 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 -1> | 208.4 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 327.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 241.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 327.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 231.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 248.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 174.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 157.6 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 297.8 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 231.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 211.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 354.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 154.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 312.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 327.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 -1> | 277.8 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 196.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 211.2 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 208.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 347.4 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 347.4 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 77.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 157.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 174.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 241.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 271.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 187.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 312.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 354.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 327.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 301.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 231.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 327.1 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 62.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 58.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 197.0 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 197.0 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 208.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 354.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 327.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 308.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 118.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 347.4 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 196.3 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 196.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 312.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 174.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 -1> | 138.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 248.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 232.2 |
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.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.11892 | 0.00000 | -0.13711 |
-0.03234 | -0.09913 | -0.08886 | 0.00000 | 0.01727 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00101 | 0.00000 | 0.02356 |
Piezoelectric Modulus ‖eij‖max0.18231 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
0.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.02 | 0.00 | 0.01 |
0.00 | 3.01 | 0.00 |
0.01 | 0.00 | 3.05 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.68 | 0.00 | 0.22 |
0.00 | 6.34 | 0.00 |
0.22 | 0.00 | 6.75 |
Polycrystalline dielectric constant
εpoly∞
3.03
|
Polycrystalline dielectric constant
εpoly
6.92
|
Refractive Index n1.74 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cd(PO3)2 (mp-866339) | 0.4892 | 0.002 | 3 |
Co6P7O24 (mp-705347) | 0.4976 | 0.001 | 3 |
Mn6P7O24 (mp-704266) | 0.4938 | 0.003 | 3 |
V6P7O24 (mp-32423) | 0.4813 | 0.036 | 3 |
P4W3O14 (mvc-1031) | 0.5084 | 0.315 | 3 |
CaZrSi2O7 (mp-7079) | 0.2607 | 0.003 | 4 |
LiTiP2O7 (mp-752926) | 0.3338 | 0.077 | 4 |
LiCrP2O7 (mp-31660) | 0.3299 | 0.028 | 4 |
LiFeP2O7 (mp-31785) | 0.3298 | 0.000 | 4 |
LiMoP2O7 (mp-32057) | 0.2224 | 0.011 | 4 |
Li2V2Sn(PO4)3 (mp-771573) | 0.5252 | 0.159 | 5 |
Li7FeCo3(PO4)6 (mp-780179) | 0.4873 | 0.127 | 5 |
Li7Cr3Fe(PO4)6 (mp-780107) | 0.5603 | 1.539 | 5 |
LiTi2Ni(PO5)2 (mp-772298) | 0.5524 | 0.075 | 5 |
Na3Si3SnO9F (mp-560937) | 0.5258 | 0.000 | 5 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.6225 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.4822 | 0.028 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.6299 | 0.015 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.6069 | 0.011 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.6219 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv P W_pv O |
Final Energy/Atom-7.1346 eV |
Corrected Energy-87.7471 eV
-87.7471 eV = -78.4801 eV (uncorrected energy) - 4.9160 eV (MP Anion Correction) - 4.3510 eV (MP Advanced 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)