Final Magnetic Moment12.999 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-2.449 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.029 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. |
Density3.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoPO4 + LiFePO4 |
Band Gap2.330 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 124.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 344.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 196.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 143.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 158.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 273.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 114.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 248.2 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 252.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 310.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 85.9 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 186.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 257.6 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 200.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 114.5 |
BN (mp-984) | <1 0 0> | <1 1 0> | 79.2 |
BN (mp-984) | <1 1 0> | <1 1 0> | 237.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 227.7 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 196.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 114.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 205.0 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 237.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 257.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 186.2 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 310.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 257.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 341.5 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 252.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 186.2 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 136.7 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 341.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 200.4 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 205.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 341.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 143.1 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 158.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 248.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 196.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 158.4 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 196.8 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 227.7 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 227.7 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 186.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 143.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 124.1 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 62.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 237.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 314.9 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 147.6 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 257.6 |
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 |
---|---|---|---|
V2SiO4 (mp-772381) | 0.2061 | 0.000 | 3 |
Mn2SiO4 (mp-18928) | 0.1544 | 0.000 | 3 |
Fe2SiO4 (mp-510587) | 0.2108 | 0.000 | 3 |
Ca2GeO4 (mp-560647) | 0.2192 | 0.000 | 3 |
Ca2SiO4 (mp-4481) | 0.2416 | 0.000 | 3 |
LiNiPO4 (mp-25614) | 0.1160 | 0.000 | 4 |
LiNiPO4 (mp-763217) | 0.0988 | 0.050 | 4 |
LiCoPO4 (mp-18915) | 0.0716 | 0.057 | 4 |
LiFePO4 (mp-19017) | 0.0983 | 0.000 | 4 |
LiMgPO4 (mp-9625) | 0.0946 | 0.000 | 4 |
Fe3O4 (mp-715491) | 0.6711 | 0.017 | 2 |
Cr3N4 (mp-1014379) | 0.6751 | 0.105 | 2 |
Mn3N4 (mp-1080204) | 0.6354 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.5530 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.6573 | 0.060 | 2 |
Li3ZnFe2(PO4)3 (mp-849427) | 0.0513 | 0.175 | 5 |
Li4Fe3Co(PO4)4 (mp-762290) | 0.0602 | 0.011 | 5 |
Li4MnCo3(PO4)4 (mp-767249) | 0.0541 | 0.502 | 5 |
Li2ZnFe(PO4)2 (mp-771869) | 0.0571 | 0.027 | 5 |
Li4Fe3Ni(PO4)4 (mp-771063) | 0.0534 | 0.214 | 5 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.0767 | 0.043 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.0699 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.0760 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.0780 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.0721 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Co P O |
Final Energy/Atom-6.6865 eV |
Corrected Energy-206.8141 eV
-206.8141 eV = -187.2224 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 8.3550 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)