Final Magnetic Moment3.275 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-1.766 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.183 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. |
Density6.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeAs2 + GdAs + Gd2O3 + Fe |
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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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%)
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 |
---|---|---|---|
CsMnAs (mp-505016) | 0.5120 | 0.012 | 3 |
YbBrO (mp-601693) | 0.5441 | 0.220 | 3 |
RbMnP (mp-981536) | 0.5372 | 0.000 | 3 |
PbIF (mp-22969) | 0.5577 | 0.021 | 3 |
CsMnP (mp-1077378) | 0.5557 | 0.106 | 3 |
NdCuTeO (mp-974307) | 0.0521 | 0.021 | 4 |
SmFeAsO (mp-24944) | 0.0433 | 0.180 | 4 |
TbFeAsO (mp-1079887) | 0.0582 | 0.164 | 4 |
YZnAsO (mp-546011) | 0.0602 | 0.000 | 4 |
LaZnSbO (mp-12515) | 0.0715 | 0.000 | 4 |
ZnSe (mp-569679) | 0.5101 | 0.160 | 2 |
CoSe (mp-604908) | 0.4580 | 0.013 | 2 |
FeSe (mp-20311) | 0.4453 | 0.000 | 2 |
CuI (mp-22863) | 0.4684 | 0.013 | 2 |
CuBr (mp-22917) | 0.4835 | 0.002 | 2 |
Nd5Fe5As5O4F (mp-698941) | 0.3429 | 0.161 | 5 |
Ce8Fe8As8O7F (mp-705511) | 0.3084 | 0.099 | 5 |
SrNd7Fe8(AsO)8 (mp-705458) | 0.2580 | 0.208 | 5 |
Sm6Fe6As6O5F (mp-697821) | 0.2942 | 0.170 | 5 |
SrNd5Fe6(AsO)6 (mp-694989) | 0.2938 | 0.154 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Gd Fe_pv As O |
Final Energy/Atom-8.9448 eV |
Corrected Energy-77.4440 eV
Uncorrected energy = -71.5580 eV
Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Corrected energy = -77.4440 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)