Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-1.881 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.062 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. |
Density5.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrAs + LaAs + La2O3 + Cr |
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 Classificationtrivial*
|
SubclassificationLCEBR†
|
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) | 0.4792 | 0.012 | 3 |
SrHI (mp-24205) | 0.4900 | 0.000 | 3 |
CaHBr (mp-24422) | 0.4739 | 0.000 | 3 |
SrIF (mp-23046) | 0.5000 | 0.000 | 3 |
BaFeS (mp-1096808) | 0.4871 | 0.672 | 3 |
LaCuSeO (mp-552488) | 0.2170 | 0.000 | 4 |
EuCuSeO (mp-510596) | 0.1731 | 0.000 | 4 |
NdMnPO (mp-25011) | 0.1321 | 0.179 | 4 |
LaZnAsO (mp-549589) | 0.2482 | 0.000 | 4 |
GdFeAsO (mp-1095209) | 0.0545 | 0.183 | 4 |
PbO (mp-672237) | 0.5634 | 0.000 | 2 |
SnO (mp-545820) | 0.5251 | 0.001 | 2 |
SnO (mp-2097) | 0.5262 | 0.000 | 2 |
FeS (mp-505531) | 0.5126 | 0.000 | 2 |
PbO (mp-19921) | 0.5370 | 0.001 | 2 |
Nd5Fe5As5O4F (mp-698941) | 0.4602 | 0.161 | 5 |
SrNd7Fe8(AsO)8 (mp-705458) | 0.3766 | 0.208 | 5 |
NaSr7Cu8(SF)8 (mp-603276) | 0.3461 | 0.007 | 5 |
Sm6Fe6As6O5F (mp-697821) | 0.5111 | 0.170 | 5 |
SrNd5Fe6(AsO)6 (mp-694989) | 0.3556 | 0.154 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: La Cr_pv As O |
Final Energy/Atom-7.2509 eV |
Corrected Energy-126.7582 eV
Uncorrected energy = -116.0142 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Composition-based energy adjustment (-1.999 eV/atom x 4.0 atoms) = -7.9960 eV
Corrected energy = -126.7582 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)