Final Magnetic Moment10.000 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-1.750 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.088 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. |
Density2.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCO2 + Fe2O3 |
Band Gap1.974 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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 1 0> | 79.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 298.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 298.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 127.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 213.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 213.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 158.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 298.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 298.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 127.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 340.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 85.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 340.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 340.8 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 317.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 85.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 298.2 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 270.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 298.2 |
BN (mp-984) | <1 0 1> | <0 1 0> | 79.3 |
BN (mp-984) | <1 1 0> | <0 1 1> | 270.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 340.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 85.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 213.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 127.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 42.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 340.8 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 298.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 255.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 144.6 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 213.0 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 144.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 255.6 |
C (mp-66) | <1 1 0> | <0 1 1> | 90.0 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 170.4 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 213.0 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 144.6 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 255.6 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 127.8 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 298.2 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 144.6 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 127.8 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 170.4 |
Ni (mp-23) | <1 0 0> | <0 1 1> | 270.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 42.6 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 213.0 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 340.8 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 298.2 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 340.8 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 0> | 158.6 |
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 |
---|---|---|---|
Fe2C2O7 (mp-763661) | 0.3116 | 0.067 | 3 |
Co2C2O7 (mp-763630) | 0.1047 | 0.106 | 3 |
Co2C2O7 (mp-763662) | 0.2996 | 0.111 | 3 |
Cs2Al2B2O7 (mp-1019602) | 0.6124 | 0.000 | 4 |
Li2BPCO7 (mp-756641) | 0.6808 | 0.100 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv C O |
Final Energy/Atom-7.1724 eV |
Corrected Energy-178.5558 eV
-178.5558 eV = -157.7918 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 9.8321 eV (MP Anion 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)