Final Magnetic Moment0.007 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-0.466 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. |
Density4.82 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 MauguinFddd [70] |
HallF 2 2 1d |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 280.4 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 118.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 280.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 56.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 56.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 118.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 168.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 168.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 56.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 208.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 56.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 280.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 236.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 224.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 224.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 195.7 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 168.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 336.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 224.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 168.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 336.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 280.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 280.4 |
MoS2 (mp-1434) | <1 1 0> | <0 1 1> | 118.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 56.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 195.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 104.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 224.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 224.3 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 224.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 280.4 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 168.2 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 168.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 280.4 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 280.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 224.3 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 236.7 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 104.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 224.3 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 280.4 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 280.4 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 224.3 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 280.4 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 168.2 |
SrTiO3 (mp-4651) | <1 0 1> | <0 1 0> | 104.2 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 224.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 280.4 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 168.2 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 56.1 |
Mg (mp-153) | <1 1 1> | <0 1 1> | 118.4 |
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 |
---|---|---|---|
Pr2SbO2 (mp-676273) | 0.7367 | 0.016 | 3 |
Ba(NiP2)2 (mp-571420) | 0.6578 | 0.000 | 3 |
Tb2SeO2 (mp-754218) | 0.6923 | 0.043 | 3 |
CsMnAs (mp-1071293) | 0.7476 | 0.056 | 3 |
NdBrO (mp-23068) | 0.7315 | 0.000 | 3 |
SrBiIO2 (mp-552547) | 0.6797 | 0.000 | 4 |
SmAsRuO (mp-1079308) | 0.6728 | 0.000 | 4 |
LaCrAsO (mp-1079055) | 0.6797 | 0.062 | 4 |
NdAsRuO (mp-1080453) | 0.6804 | 0.000 | 4 |
GdFeAsO (mp-1095209) | 0.6701 | 0.183 | 4 |
Sn3P4 (mp-684588) | 0.7419 | 0.211 | 2 |
Ba3Si23 (mp-30186) | 0.7207 | 0.038 | 2 |
Nd5Fe5As5O4F (mp-698941) | 0.7395 | 0.161 | 5 |
SrNd7Fe8(AsO)8 (mp-705458) | 0.7356 | 0.208 | 5 |
NaSr7Cu8(SF)8 (mp-603276) | 0.6998 | 0.007 | 5 |
SrNd5Fe6(AsO)6 (mp-694989) | 0.7066 | 0.154 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Cu_pv P |
Final Energy/Atom-5.0045 eV |
Corrected Energy-70.0628 eV
Uncorrected energy = -70.0628 eV
Corrected energy = -70.0628 eV
|
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)