Final Magnetic Moment18.000 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-1.964 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.068 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. |
Density4.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoSbO4 + Li2Mn3SbO8 |
Band Gap0.000 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 MauguinCm [8] |
HallC 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 196.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 239.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 179.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 327.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 327.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 327.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 299.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 131.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 327.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 262.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 124.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 105.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 211.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 262.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 262.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 239.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 327.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 299.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 211.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 327.8 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 211.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 65.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 327.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 327.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 239.4 |
Al (mp-134) | <1 1 0> | <0 1 0> | 211.1 |
BN (mp-984) | <1 1 1> | <1 0 0> | 299.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 239.4 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 299.2 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 327.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 179.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 131.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 196.7 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 196.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 105.5 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 211.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 327.8 |
C (mp-66) | <1 1 0> | <1 0 0> | 299.2 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 131.1 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 211.1 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 179.5 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 262.2 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 131.1 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 105.5 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 105.5 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 178.8 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 262.2 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 327.8 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 178.8 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 262.2 |
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 |
---|---|---|---|
Fe2CuO4 (mp-705659) | 0.2326 | 0.589 | 3 |
Fe2CuO4 (mp-38090) | 0.2474 | 0.126 | 3 |
MgMn2O4 (mvc-10190) | 0.2602 | 0.549 | 3 |
Ca(WO2)2 (mvc-10486) | 0.2247 | 0.499 | 3 |
Fe13Cu5O24 (mp-763652) | 0.2439 | 0.117 | 3 |
Li2TiMn3O8 (mp-771575) | 0.2132 | 0.112 | 4 |
Li4Mn5Cu3O16 (mp-761365) | 0.2024 | 0.058 | 4 |
Li4Fe5Sb3O16 (mp-770140) | 0.2170 | 0.040 | 4 |
Li4Mn5Sb3O16 (mp-769848) | 0.1168 | 0.112 | 4 |
Li4Co5Sb3O16 (mp-771118) | 0.1519 | 0.225 | 4 |
Si3N4 (mp-641539) | 0.4398 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.4066 | 0.208 | 2 |
Fe3O4 (mp-542433) | 0.4375 | 0.075 | 2 |
Fe3O4 (mp-650112) | 0.4114 | 0.060 | 2 |
Fe3O4 (mp-715811) | 0.4397 | 0.037 | 2 |
Li4Nb3V3(NiO8)2 (mp-771722) | 0.1445 | 0.104 | 5 |
Li4Nb3Fe3(NiO8)2 (mp-775068) | 0.1381 | 0.118 | 5 |
Li4V3Fe2Sb3O16 (mp-853181) | 0.1455 | 0.341 | 5 |
Li4Cr3Ni2Sb3O16 (mp-769736) | 0.1473 | 0.071 | 5 |
Li4Co3Ni2Sb3O16 (mp-763155) | 0.1474 | 0.150 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7307 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7375 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.7435 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7432 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7428 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Co Sb O |
Final Energy/Atom-6.2807 eV |
Corrected Energy-195.8866 eV
-195.8866 eV = -175.8594 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 8.7906 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)