Final Magnetic Moment3.001 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-2.596 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density3.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMoP2O7 |
Band Gap4.322 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/c [14] |
Hall-P 2ybc |
Point Group2/m |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 350.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 350.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 -1> | 250.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 306.4 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 260.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 131.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 306.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 350.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 350.2 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 260.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 195.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 211.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 175.1 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 195.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 260.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 195.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 211.8 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 260.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 350.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 256.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 43.8 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 195.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 218.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 131.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 131.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 -1> | 325.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 70.6 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 306.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 306.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 256.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 350.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 350.2 |
Al (mp-134) | <1 1 1> | <1 1 -1> | 250.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 141.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 65.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 43.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 -1> | 195.2 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 282.4 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 350.2 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 214.4 |
SiC (mp-7631) | <1 0 0> | <1 0 -1> | 195.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 -1> | 325.4 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 70.6 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 1> | 293.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 218.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 218.9 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 282.4 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 282.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 262.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 141.2 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe7(P2O7)4 (mp-650224) | 0.5712 | 0.007 | 3 |
Ni7(P2O7)4 (mp-779819) | 0.5652 | 0.019 | 3 |
Mn7(P2O7)4 (mp-779406) | 0.5591 | 0.000 | 3 |
Sn2Ge2O7 (mp-768877) | 0.4903 | 0.059 | 3 |
Mn5(P3O11)2 (mp-31954) | 0.5484 | 0.065 | 3 |
LiP2WO7 (mp-763457) | 0.2062 | 0.028 | 4 |
LiCoP2O7 (mp-540352) | 0.3449 | 0.055 | 4 |
LiCrP2O7 (mp-31643) | 0.2629 | 0.014 | 4 |
LiFeP2O7 (mp-31870) | 0.2678 | 0.011 | 4 |
LiVP2O7 (mp-540417) | 0.2461 | 0.055 | 4 |
Li2VCr(P2O7)2 (mp-764289) | 0.5870 | 0.000 | 5 |
Li2VCr(P2O7)2 (mp-767163) | 0.5863 | 0.003 | 5 |
Li2VCr(P2O7)2 (mp-763855) | 0.5864 | 0.000 | 5 |
Li3MnV(P2O7)2 (mp-850951) | 0.5645 | 0.000 | 5 |
Li3VCr(P2O7)2 (mp-765133) | 0.5515 | 0.018 | 5 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7147 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Li_sv Mo_pv P O |
Final Energy/Atom-7.1204 eV |
Corrected Energy-347.0875 eV
-347.0875 eV = -313.2994 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 14.1240 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)