Final Magnetic Moment0.041 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-2.414 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. |
Density5.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationTI*
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SubclassificationSEBR†
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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 |
---|---|---|---|
Nd2NiO4 (mp-765406) | 0.6995 | 0.195 | 3 |
Gd2CuO4 (mp-676060) | 0.6822 | 0.029 | 3 |
La2PdO4 (mp-8672) | 0.7266 | 0.055 | 3 |
In2CuO4 (mp-20476) | 0.7152 | 0.248 | 3 |
Nd2CuO4 (mp-33916) | 0.6834 | 0.011 | 3 |
Ba2Zn3(AsO)2 (mp-14769) | 0.5011 | 0.015 | 4 |
Sm2Fe2Se2O3 (mp-1079176) | 0.5266 | 0.599 | 4 |
Pr2Fe2Se2O3 (mp-1080777) | 0.5380 | 0.272 | 4 |
Nd2Fe2Se2O3 (mp-1078182) | 0.5349 | 0.651 | 4 |
Ce2Fe2Se2O3 (mp-1078283) | 0.5413 | 0.047 | 4 |
Sr2Ti2Bi2OF2 (mp-1078216) | 0.1601 | 0.000 | 5 |
Sr2Cu2Ni(SO)2 (mp-505611) | 0.4560 | 0.251 | 5 |
Ba2MnZn2(AsO)2 (mp-19045) | 0.6214 | 0.000 | 5 |
Ba2CoCu2(SO)2 (mp-1078706) | 0.2270 | 0.192 | 5 |
Sr2Ti2As2OF2 (mp-1079747) | 0.3846 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Ti_pv Sb O F |
Final Energy/Atom-6.2494 eV |
Corrected Energy-58.2392 eV
Uncorrected energy = -56.2442 eV
Composition-based energy adjustment (-0.687 eV/atom x 1.0 atoms) = -0.6870 eV
Composition-based energy adjustment (-0.192 eV/atom x 2.0 atoms) = -0.3840 eV
Composition-based energy adjustment (-0.462 eV/atom x 2.0 atoms) = -0.9240 eV
Corrected energy = -58.2392 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)