Final Magnetic Moment9.012 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-2.338 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.121 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. |
Density3.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiSnPO4 + LiCoPO4 |
Band Gap1.561 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 MauguinPm [6] |
HallP 2y |
Point Groupm |
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> | 234.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 234.1 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 215.7 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 178.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 258.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 263.4 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 88.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 263.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 258.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 83.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 263.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 297.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 325.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 260.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 166.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 249.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 215.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 325.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 310.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 249.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 207.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 146.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 166.3 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 297.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 143.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 325.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 351.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 351.2 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 258.7 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 265.8 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 265.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 325.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 207.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 166.3 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 310.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 258.7 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 310.5 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 234.1 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 297.2 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 155.2 |
TeO2 (mp-2125) | <1 1 0> | <1 0 1> | 287.6 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 237.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 65.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 166.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 287.6 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 195.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 321.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 175.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 321.9 |
Fe3O4 (mp-19306) | <1 1 1> | <1 0 0> | 130.1 |
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 |
---|---|---|---|
Fe2SiO4 (mp-698565) | 0.5471 | 0.169 | 3 |
Mn4SiO7 (mp-19591) | 0.5275 | 0.043 | 3 |
Mn2SiO4 (mp-18928) | 0.5336 | 0.000 | 3 |
Na2BeF4 (mp-3318) | 0.5303 | 0.000 | 3 |
Ca2SiO4 (mp-4481) | 0.5018 | 0.000 | 3 |
LiCdPO4 (mp-9018) | 0.4381 | 0.000 | 4 |
Li5Mn3(PO4)4 (mp-771623) | 0.3377 | 0.012 | 4 |
Li3Sb(PO4)2 (mp-774714) | 0.3204 | 0.061 | 4 |
Li7Mn(PO4)4 (mp-850224) | 0.3870 | 0.068 | 4 |
LiCdPO4 (mp-556786) | 0.3776 | 0.000 | 4 |
Li2CuBi(PO4)2 (mp-778969) | 0.3144 | 0.105 | 5 |
Li4Mn3Sn(PO4)4 (mp-767327) | 0.1857 | 0.033 | 5 |
Li2CoSn(PO4)2 (mp-766846) | 0.2599 | 0.085 | 5 |
Li4Ni3Sn(PO4)4 (mp-765811) | 0.1809 | 0.060 | 5 |
Li2FeSn(PO4)2 (mp-772694) | 0.2861 | 0.063 | 5 |
Li3MnFeCo(PO4)3 (mp-764912) | 0.4006 | 0.021 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.4176 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764708) | 0.4006 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.4194 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.4155 | 0.035 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co Sn_d P O |
Final Energy/Atom-6.5138 eV |
Corrected Energy-199.2452 eV
-199.2452 eV = -182.3866 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 5.6220 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)