Final Magnetic Moment7.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-2.689 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.040 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. |
Density6.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNdMnO3 + BaMnO3 |
Band Gap0.141 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/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 77.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 217.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 77.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 77.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 326.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 186.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 220.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 139.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 31.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 44.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 155.2 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 132.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 218.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 93.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 77.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 176.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 170.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 170.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 88.3 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 174.3 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 309.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 174.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 201.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 248.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 244.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 104.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 77.6 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 174.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 44.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 220.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 93.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 62.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 294.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 93.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 232.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 77.6 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 278.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 132.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 93.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 218.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 15.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 44.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 139.7 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 244.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 248.4 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 220.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 201.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 139.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 263.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 232.8 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrTiO3 (mp-4651) | 0.2785 | 0.000 | 3 |
CaSiO3 (mp-4853) | 0.3609 | 0.244 | 3 |
CaSiO3 (mp-3382) | 0.2345 | 0.244 | 3 |
BaZrO3 (mp-1019544) | 0.3075 | 0.000 | 3 |
SrHfO3 (mp-13108) | 0.2874 | 0.033 | 3 |
BaLaMn2O6 (mp-19245) | 0.1062 | 0.113 | 4 |
BaPrMn2O6 (mp-19274) | 0.0619 | 0.031 | 4 |
BaLa(CoO3)2 (mp-24855) | 0.1487 | 0.109 | 4 |
BaPr(CoO3)2 (mp-24856) | 0.2940 | 0.087 | 4 |
BaNd(CoO3)2 (mp-1079144) | 0.1520 | 0.090 | 4 |
Mn4N (mp-637576) | 0.5947 | 1.992 | 2 |
Fe2O3 (mp-1068212) | 0.5847 | 0.860 | 2 |
Fe4P (mp-20885) | 0.5946 | 0.686 | 2 |
Ni4O (mp-1094082) | 0.5962 | 1.732 | 2 |
Ni4N (mp-1094090) | 0.5962 | 0.067 | 2 |
Ba4La6Mn(Co3O10)3 (mp-744975) | 0.4019 | 0.165 | 5 |
NaSr8NdTi10O30 (mp-695470) | 0.3330 | 0.011 | 5 |
Na3Ca7Ti7Nb3O30 (mp-695506) | 0.4167 | 0.065 | 5 |
NaLaMgWO6 (mp-566983) | 0.2919 | 0.027 | 5 |
Ba3Sr5Co2(CuO4)6 (mp-1076137) | 0.4093 | 0.097 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.3048 | 0.065 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: O Mn_pv Ba_sv Nd_3 |
Final Energy/Atom-7.4011 eV |
Corrected Energy-81.4693 eV
Uncorrected energy = -74.0113 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV
Corrected energy = -81.4693 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)