Final Magnetic Moment5.024 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-2.360 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.039 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. |
Density3.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3V2P4(HO8)2 + MnPH2O5 + MnV2O6 + MnO2 |
Band Gap0.947 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 [1] |
HallP 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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 144.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 224.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 187.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 261.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 112.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 261.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 261.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 261.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 261.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 -1> | 248.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 261.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 261.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 149.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 257.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 299.2 |
CdS (mp-672) | <1 0 0> | <1 -1 0> | 114.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 336.6 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 257.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 261.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 261.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 299.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 336.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 261.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 261.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 336.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 224.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 299.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 336.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 299.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 257.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 220.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 149.6 |
Al (mp-134) | <1 0 0> | <0 1 1> | 257.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 299.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 112.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 -1> | 165.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 224.4 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 261.8 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 229.1 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 229.1 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 257.5 |
SiC (mp-7631) | <1 0 0> | <1 -1 1> | 242.7 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 226.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 1> | 257.5 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 220.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 224.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 112.2 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 229.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 261.8 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 226.6 |
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 |
---|---|---|---|
Mn2PO5 (mp-770540) | 0.5961 | 0.018 | 3 |
Cr5(PO4)4 (mp-540446) | 0.6192 | 0.007 | 3 |
Na2W2O7 (mp-25800) | 0.5760 | 0.021 | 3 |
V2(SO4)3 (mp-25724) | 0.5992 | 0.030 | 3 |
Mn4(PO4)3 (mp-32010) | 0.5792 | 0.142 | 3 |
LiMn(SO4)2 (mp-774039) | 0.5285 | 0.021 | 4 |
Li2Mn2(SO4)3 (mp-770262) | 0.4866 | 0.013 | 4 |
Li2Cr(PO4)2 (mp-540343) | 0.5133 | 0.098 | 4 |
Li2V2(SO4)3 (mp-566770) | 0.5268 | 0.127 | 4 |
Li2Mo(PO4)2 (mp-540435) | 0.5224 | 0.069 | 4 |
Cr5O12 (mp-19575) | 0.7139 | 0.142 | 2 |
Li7CrFe3(PO4)6 (mp-765435) | 0.5382 | 0.724 | 5 |
Fe2CuAs2(HO5)2 (mp-764827) | 0.5095 | 0.345 | 5 |
Li7Cr3Fe(PO4)6 (mp-780107) | 0.5407 | 1.539 | 5 |
Li7Fe3Ni(PO4)6 (mp-775193) | 0.5353 | 0.039 | 5 |
Li2MnV(PO4)3 (mp-779088) | 0.5467 | 0.036 | 5 |
LiMnVP2(HO5)2 (mp-765066) | 0.0710 | 0.143 | 6 |
LiMnVP2(HO5)2 (mp-766999) | 0.0785 | 0.039 | 6 |
LiVCrP2(HO5)2 (mp-765311) | 0.1311 | 0.013 | 6 |
LiVCrP2(HO5)2 (mp-765109) | 0.1399 | 0.025 | 6 |
LiMnVP2(HO5)2 (mp-765107) | 0.1301 | 0.086 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7149 | 0.068 | 7 |
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-6.8626 eV |
Corrected Energy-380.7087 eV
Uncorrected energy = -349.9947 eV
Composition-based energy adjustment (-0.687 eV/atom x 30.0 atoms) = -20.6100 eV
Composition-based energy adjustment (-1.668 eV/atom x 3.0 atoms) = -5.0040 eV
Composition-based energy adjustment (-1.700 eV/atom x 3.0 atoms) = -5.1000 eV
Corrected energy = -380.7087 eV
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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)