Final Magnetic Moment2.000 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-2.352 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.038 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. |
Density5.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW18O49 + PWO5 + Li3PO4 + WO2 |
Band Gap1.833 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 MauguinP21 [4] |
HallP 2yb |
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> | <0 0 1> | 257.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 208.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 183.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 110.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 147.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 208.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 330.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 147.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 257.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 255.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 183.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 220.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 104.3 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 156.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 330.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 330.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 110.3 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 156.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 330.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 330.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 183.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 147.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 147.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 257.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 110.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 255.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 330.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 330.9 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 255.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 257.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 294.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 330.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 255.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 330.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 257.4 |
GaSe (mp-1943) | <1 1 0> | <0 1 0> | 122.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 330.9 |
Al (mp-134) | <1 1 0> | <0 1 1> | 255.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 220.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 330.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 257.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 220.6 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 294.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 183.8 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 127.7 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 220.6 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 255.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 183.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 110.3 |
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 |
---|---|---|---|
Zn3(PO6)2 (mp-867973) | 0.6696 | 0.469 | 3 |
MgV3O8 (mp-767796) | 0.6158 | 0.002 | 3 |
Nb9PO25 (mp-758233) | 0.6238 | 0.001 | 3 |
MgCrO4 (mp-540704) | 0.6756 | 0.902 | 3 |
MgV3O8 (mp-705857) | 0.6103 | 0.001 | 3 |
LiP(WO4)2 (mp-763607) | 0.3718 | 0.077 | 4 |
Li3Fe(PO4)2 (mp-761483) | 0.5703 | 0.083 | 4 |
LiMo2PO8 (mp-32123) | 0.4474 | 0.025 | 4 |
NaNb2PO8 (mp-560016) | 0.5416 | 0.000 | 4 |
LiMo2PO8 (mp-704183) | 0.2954 | 0.041 | 4 |
V4O9 (mp-715664) | 0.6812 | 0.077 | 2 |
Nb2O5 (mp-581967) | 0.7288 | 0.000 | 2 |
Li8TiMn3(PO4)6 (mp-780178) | 0.5874 | 0.077 | 5 |
Li3Ti3Fe(PO4)6 (mp-743728) | 0.5835 | 0.017 | 5 |
Li7TiCr3(PO4)6 (mp-850412) | 0.6022 | 0.084 | 5 |
ZrCrCu2(PO4)3 (mp-743605) | 0.6032 | 0.046 | 5 |
MgVNiP2O9 (mvc-8271) | 0.5983 | 0.037 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.7162 | 0.054 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-744690) | 0.7239 | 0.195 | 6 |
Li4TiFe3Cu2(PO4)6 (mp-778677) | 0.7299 | 0.085 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.6568 | 0.011 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.7480 | 0.015 | 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-7.2274 eV |
Corrected Energy-404.1950 eV
-404.1950 eV = -346.9137 eV (uncorrected energy) - 34.8080 eV (MP Advanced Correction) - 22.4733 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)