Final Magnetic Moment1.000 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-2.503 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.065 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. |
Density4.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPWO5 + LiPO3 |
Band Gap2.312 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 1 0> | 297.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 116.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 116.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 155.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 339.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 177.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 214.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 236.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 286.4 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 297.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 236.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 287.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 290.8 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 214.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 127.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 155.3 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 214.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 271.8 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 287.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 254.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 286.4 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 116.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 155.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 143.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 71.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 254.9 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 290.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 212.5 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 287.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 349.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 212.5 |
BN (mp-984) | <0 0 1> | <0 1 1> | 287.8 |
BN (mp-984) | <1 0 0> | <0 1 0> | 170.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 271.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 349.4 |
BN (mp-984) | <1 1 1> | <1 0 0> | 236.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 194.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 271.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 194.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 214.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 116.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 236.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 194.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 77.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 271.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 349.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 310.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 236.0 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 271.8 |
Al (mp-134) | <1 0 0> | <0 1 1> | 287.8 |
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 |
---|---|---|---|
V5(P3O11)2 (mp-767351) | 0.4443 | 0.023 | 3 |
Co5(P3O11)2 (mp-31617) | 0.4284 | 0.034 | 3 |
Cr2P3O11 (mp-31719) | 0.4123 | 0.016 | 3 |
Co3(P2O7)2 (mp-540500) | 0.4109 | 0.025 | 3 |
Fe5(P3O11)2 (mp-705342) | 0.4046 | 0.038 | 3 |
Li2NbP4O13 (mp-673156) | 0.3919 | 0.061 | 4 |
Li2FeP4O13 (mp-763647) | 0.3835 | 0.076 | 4 |
NaVP2O7 (mp-764141) | 0.4014 | 0.000 | 4 |
NaFeP2O7 (mp-764137) | 0.3883 | 0.000 | 4 |
LiCr2P5O16 (mp-31731) | 0.4001 | 0.014 | 4 |
FeO2 (mvc-11999) | 0.6251 | 0.372 | 2 |
CrO2 (mvc-11581) | 0.6176 | 0.166 | 2 |
VO2 (mp-777469) | 0.7026 | 0.038 | 2 |
VO2 (mvc-6918) | 0.6248 | 0.094 | 2 |
MoO2 (mvc-6944) | 0.6439 | 0.281 | 2 |
LiVCr(P2O7)2 (mp-767629) | 0.4369 | 0.007 | 5 |
LiMnV(P2O7)2 (mp-764454) | 0.4355 | 0.003 | 5 |
LiCrPO4F (mp-770575) | 0.4120 | 0.054 | 5 |
LiMnV(PO4)3 (mp-770143) | 0.4374 | 0.036 | 5 |
LiVFe(P2O7)2 (mp-765110) | 0.4516 | 0.006 | 5 |
LiVCrP2(O4F)2 (mp-767223) | 0.6931 | 0.009 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.4534 | 0.255 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.7024 | 0.011 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5894 | 0.330 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.7041 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5999 | 0.002 | 7 |
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-7.1123 eV |
Corrected Energy-190.6328 eV
-190.6328 eV = -170.6941 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 8.7020 eV (MP Advanced 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)