Final Magnetic Moment27.316 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-2.499 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. |
Density3.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrP2O7 + MnPO4 + LiPO3 + MnO2 |
Band Gap0.103 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 146.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 301.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 226.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 129.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 75.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 102.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 226.0 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 127.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 301.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 146.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 205.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 254.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 301.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 226.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 210.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 226.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 301.4 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 102.5 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 102.5 |
InP (mp-20351) | <1 1 1> | <0 1 1> | 127.0 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 258.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 146.9 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 105.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 75.3 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 102.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 210.7 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 258.8 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 150.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 301.4 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 210.7 |
Al (mp-134) | <1 0 0> | <1 1 0> | 146.9 |
Al (mp-134) | <1 1 0> | <0 1 0> | 205.0 |
Al (mp-134) | <1 1 1> | <0 1 1> | 254.0 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 210.7 |
Si (mp-149) | <1 0 0> | <1 1 0> | 146.9 |
Au (mp-81) | <1 0 0> | <1 0 1> | 258.8 |
Au (mp-81) | <1 1 0> | <1 1 0> | 146.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 301.4 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 75.3 |
C (mp-48) | <0 0 1> | <0 1 1> | 127.0 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 205.0 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 205.0 |
C (mp-48) | <1 1 1> | <0 0 1> | 301.4 |
WSe2 (mp-1821) | <1 0 0> | <0 1 1> | 254.0 |
WSe2 (mp-1821) | <1 0 1> | <1 0 1> | 258.8 |
WSe2 (mp-1821) | <1 1 0> | <0 1 1> | 254.0 |
WSe2 (mp-1821) | <1 1 1> | <0 1 1> | 254.0 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 301.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 146.9 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 102.5 |
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 |
---|---|---|---|
Li2V5O12 (mp-776871) | 0.5431 | 0.016 | 3 |
Li2Cr5O12 (mp-773797) | 0.4563 | 0.425 | 3 |
Li4V5O12 (mp-851075) | 0.5714 | 0.069 | 3 |
MgMoO4 (mp-19047) | 0.5860 | 0.000 | 3 |
MnSiO3 (mp-25041) | 0.5770 | 0.016 | 3 |
Li2Fe2(PO4)3 (mp-851285) | 0.3258 | 0.341 | 4 |
Li9Mn7(PO4)12 (mp-778041) | 0.1510 | 0.050 | 4 |
Li9Fe7(PO4)12 (mp-777004) | 0.2504 | 0.034 | 4 |
Li2V2(PO4)3 (mp-32521) | 0.2393 | 0.014 | 4 |
LiCo2(PO4)3 (mp-764732) | 0.3169 | 0.171 | 4 |
Li8MnCo7(PO4)12 (mp-763859) | 0.1037 | 0.113 | 5 |
Li8Mn7Co(PO4)12 (mp-763533) | 0.0959 | 0.104 | 5 |
Li8VFe7(PO4)12 (mp-762604) | 0.1791 | 0.000 | 5 |
Li8Mn7Fe(PO4)12 (mp-776668) | 0.0617 | 0.008 | 5 |
Li8Fe7Sb(PO4)12 (mp-776746) | 0.1687 | 0.000 | 5 |
NaLi3Ti2Fe2(PO4)6 (mp-744690) | 0.6559 | 0.193 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.6673 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.6083 | 0.020 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6674 | 0.331 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.6219 | 0.015 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Cr_pv P O |
Final Energy/Atom-7.0256 eV |
Corrected Energy-581.4313 eV
-581.4313 eV = -533.9425 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 13.7790 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)