Final Magnetic Moment6.000 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-2.433 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.027 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. |
Density3.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3V2P4(HO8)2 + VO2 + Mn2V2O7 + LiMnPO4 + Li3PO4 + H2O |
Band Gap0.494 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 279.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 284.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 323.7 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 213.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 269.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 284.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 279.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 323.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 215.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 323.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 269.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 323.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 161.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 161.8 |
LiF (mp-1138) | <1 1 0> | <1 1 -1> | 257.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 269.7 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 0> | 250.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 239.8 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 284.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 224.5 |
YVO4 (mp-19133) | <1 1 1> | <1 -1 0> | 250.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 323.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 323.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 -1> | 251.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 213.2 |
BN (mp-984) | <0 0 1> | <1 -1 1> | 136.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 269.7 |
LiF (mp-1138) | <1 0 0> | <1 -1 0> | 250.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 269.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 269.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 279.5 |
BN (mp-984) | <1 0 1> | <0 1 0> | 335.5 |
BN (mp-984) | <1 1 1> | <1 0 0> | 102.8 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 161.8 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 161.8 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 279.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 161.8 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 284.3 |
MgO (mp-1265) | <1 1 1> | <0 1 -1> | 251.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 215.8 |
C (mp-66) | <1 1 0> | <0 1 0> | 335.5 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 142.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 323.7 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 279.5 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 167.7 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 279.5 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 323.7 |
C (mp-66) | <1 0 0> | <0 1 0> | 279.5 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 1> | 226.2 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 1 1> | 213.2 |
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 |
---|---|---|---|
Cr2PO5 (mp-770913) | 0.6820 | 0.049 | 3 |
Fe4P2O9 (mp-637226) | 0.6155 | 0.391 | 3 |
Mn4P2O9 (mp-770499) | 0.6039 | 0.015 | 3 |
Cr4P2O9 (mp-773396) | 0.6299 | 0.230 | 3 |
Ni4P2O9 (mp-771899) | 0.6699 | 0.037 | 3 |
Li2Ni(PO4)2 (mp-540059) | 0.5669 | 0.200 | 4 |
Li3Sn3(PO4)4 (mp-758156) | 0.5533 | 0.071 | 4 |
LiFe5P3O13 (mp-762666) | 0.5617 | 0.377 | 4 |
Li3Sb3(PO4)4 (mp-758651) | 0.5664 | 0.064 | 4 |
Li3Sn3(PO4)4 (mp-757551) | 0.4910 | 0.059 | 4 |
LiVPHO5 (mp-767213) | 0.1759 | 0.000 | 5 |
LiCrPHO5 (mp-765883) | 0.1759 | 0.000 | 5 |
LiFePHO5 (mp-771864) | 0.1805 | 0.295 | 5 |
LiCoPHO5 (mp-770053) | 0.2996 | 0.025 | 5 |
LiMnPHO5 (mp-769993) | 0.1943 | 0.000 | 5 |
Li2MnVP2(HO5)2 (mp-849445) | 0.1038 | 0.015 | 6 |
Li2MnVP2(HO5)2 (mp-849423) | 0.1273 | 0.027 | 6 |
Li2MnVP2(HO5)2 (mp-849682) | 0.1105 | 0.127 | 6 |
Li2MnVP2(HO5)2 (mp-778070) | 0.0953 | 0.123 | 6 |
Li2MnVP2(HO5)2 (mp-776718) | 0.1151 | 0.170 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv V_pv P H O |
Final Energy/Atom-6.7917 eV |
Corrected Energy-397.9101 eV
-397.9101 eV = -366.7528 eV (uncorrected energy) - 21.0687 eV (MP Anion Correction) - 10.0886 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)