Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.640 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.698 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. |
Density2.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeCO3 + CO2 + SnO2 + C |
Band Gap2.130 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 [2] |
Hall-P 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 223.5 |
Al (mp-134) | <1 0 0> | <0 1 1> | 195.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 195.5 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 144.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 223.5 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 223.5 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 223.5 |
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 |
---|---|---|---|
Os2(CO)7 (mp-28636) | 0.6376 | 0.225 | 3 |
Os(CO)4 (mp-640748) | 0.6594 | 0.214 | 3 |
Os5(CO)19 (mp-680286) | 0.6570 | 0.226 | 3 |
Ru(CO)4 (mp-652407) | 0.6667 | 0.221 | 3 |
Os6C19O20 (mp-648157) | 0.4440 | 0.225 | 3 |
Ru7C20(SO10)2 (mp-650996) | 0.4892 | 0.202 | 4 |
Ru3C10I2O9 (mp-707821) | 0.4910 | 0.320 | 4 |
Fe4Pb(CO)16 (mp-652092) | 0.4322 | 0.707 | 4 |
Fe4Sn(CO)16 (mp-706411) | 0.4931 | 0.678 | 4 |
Fe6Ge2(CO)23 (mp-653817) | 0.4349 | 0.706 | 4 |
H2Ru6C18SO20 (mp-720807) | 0.4273 | 0.183 | 5 |
Fe2Co4Ge2(CO)21 (mp-652793) | 0.5319 | 0.537 | 5 |
HOs6C18S2O19 (mp-707923) | 0.5889 | 0.203 | 5 |
Fe4Te2MoC14(SO7)2 (mp-683793) | 0.7286 | 0.658 | 6 |
Fe3PWC15BrO15 (mp-704755) | 0.6865 | 0.705 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv Sn_d C O |
Final Energy/Atom-7.1633 eV |
Corrected Energy-832.3106 eV
Uncorrected energy = -773.6366 eV
Composition-based energy adjustment (-0.687 eV/atom x 46.0 atoms) = -31.6020 eV
Composition-based energy adjustment (-2.256 eV/atom x 12.0 atoms) = -27.0720 eV
Corrected energy = -832.3106 eV
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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)