Final Magnetic Moment2.498 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.567 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.682 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 151.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 75.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 224.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 224.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 303.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 75.8 |
Te2Mo (mp-602) | <1 1 1> | <1 1 1> | 194.4 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 303.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 75.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 303.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 237.1 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 158.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 303.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 151.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 227.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 303.4 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 237.1 |
Si (mp-149) | <1 0 0> | <0 0 1> | 151.7 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 75.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 303.4 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 135.6 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 227.5 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 118.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 224.9 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 151.7 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 303.4 |
MgF2 (mp-1249) | <1 1 0> | <1 1 -1> | 164.6 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 75.8 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 151.7 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 151.7 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 303.4 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 227.5 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 151.7 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 224.9 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 303.4 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 303.4 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 303.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 75.8 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 -1> | 240.5 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 1> | 135.6 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 151.7 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 151.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 303.4 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 227.5 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 118.6 |
Ga2O3 (mp-886) | <1 1 -1> | <1 1 0> | 163.4 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 75.8 |
ZnTe (mp-2176) | <1 1 0> | <1 0 1> | 158.6 |
C (mp-48) | <0 0 1> | <1 0 0> | 237.1 |
C (mp-48) | <1 1 1> | <0 1 1> | 135.6 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg(CoO2)2 (mvc-5354) | 0.1474 | 0.206 | 3 |
Mg2TiO4 (mp-676979) | 0.1232 | 0.034 | 3 |
TiZn2O4 (mp-532524) | 0.1474 | 0.034 | 3 |
Zn7(SbO6)2 (mp-675797) | 0.0835 | 0.009 | 3 |
Mg2TiO4 (mp-677628) | 0.1310 | 0.033 | 3 |
Li4Mn2OF7 (mp-767009) | 0.1715 | 0.061 | 4 |
Li5Mn2Fe17O32 (mp-777733) | 0.1686 | 0.065 | 4 |
Li9Fe3(OF7)2 (mp-780155) | 0.1577 | 0.034 | 4 |
Li3Fe3OF7 (mp-764593) | 0.1366 | 0.568 | 4 |
Li3Co3OF7 (mp-764203) | 0.1491 | 0.040 | 4 |
Fe3O4 (mp-715491) | 0.2211 | 0.017 | 2 |
Fe3O4 (mp-542433) | 0.2511 | 0.075 | 2 |
Fe3O4 (mp-650112) | 0.2113 | 0.060 | 2 |
Fe3O4 (mp-31770) | 0.2463 | 0.017 | 2 |
Fe3O4 (mp-716052) | 0.2610 | 0.781 | 2 |
Li4Fe3Ni3(SbO8)2 (mp-761969) | 0.1641 | 0.168 | 5 |
Li4Cr3Ni3(TeO8)2 (mp-761407) | 0.1679 | 0.179 | 5 |
Li4Mn3Fe3(SbO8)2 (mp-775013) | 0.1627 | 6.473 | 5 |
Li4Fe3Ni3(TeO8)2 (mp-773382) | 0.1668 | 0.197 | 5 |
Li4Fe3Co3(TeO8)2 (mp-849468) | 0.1664 | 0.063 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.7111 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6970 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7054 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7078 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7085 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co Sb O |
Final Energy/Atom-6.1887 eV |
Corrected Energy-299.3466 eV
Uncorrected energy = -259.9266 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.638 eV/atom x 14.0 atoms) = -22.9320 eV
Corrected energy = -299.3466 eV
|
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)