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 OrderingNM |
Formation Energy / Atom-2.457 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.118 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. |
Density6.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa2NdSbO6 + Nd3SbO7 + Ba(SbO3)2 + NiO |
Band Gap2.595 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CdS (mp-672) | <1 0 0> | <0 1 0> | 323.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 231.0 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 262.6 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 284.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 323.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 166.6 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 231.0 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 113.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 231.0 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 170.9 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 162.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 220.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 200.0 |
BN (mp-984) | <0 0 1> | <0 1 1> | 113.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 100.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 300.0 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 262.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 46.2 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 231.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 166.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 33.3 |
Al (mp-134) | <1 1 1> | <0 1 1> | 57.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 341.8 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 184.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 323.4 |
TeO2 (mp-2125) | <0 1 1> | <0 1 1> | 227.9 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 138.6 |
TeO2 (mp-2125) | <1 0 1> | <0 1 1> | 227.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 184.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 200.0 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 262.6 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 147.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 170.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 220.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 138.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 166.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 366.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 166.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 92.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 131.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 220.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 46.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 57.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 65.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 300.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 166.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 200.0 |
C (mp-66) | <1 1 1> | <1 0 0> | 171.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.3 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TlCdF3 (mp-998759) | 0.3906 | 0.000 | 3 |
NaMgH3 (mp-23730) | 0.4061 | 0.000 | 3 |
K3ClO (mp-572291) | 0.4062 | 0.000 | 3 |
SrHfO3 (mp-3378) | 0.4118 | 0.000 | 3 |
BaCeO3 (mp-3187) | 0.3789 | 0.000 | 3 |
Sr2LuRuO6 (mp-20687) | 0.3923 | 0.000 | 4 |
CaLa(FeO3)2 (mvc-8960) | 0.3970 | 0.001 | 4 |
CaLaMn2O6 (mp-39689) | 0.3809 | 0.105 | 4 |
Sr2LuIrO6 (mp-561683) | 0.3972 | 0.000 | 4 |
Sr2LuRuO6 (mp-562038) | 0.3945 | 0.000 | 4 |
SbO2 (mp-560098) | 0.7264 | 0.001 | 2 |
IrO3 (mp-1097041) | 0.7491 | 0.000 | 2 |
SrLaFeRuO6 (mp-697833) | 0.3280 | 0.021 | 5 |
Sr8Nd2Fe5(MoO6)5 (mp-744876) | 0.3313 | 0.011 | 5 |
Ca3La5Mn7FeO24 (mp-694928) | 0.3542 | 0.137 | 5 |
CaLaMnFeO6 (mp-40066) | 0.3533 | 0.057 | 5 |
BaNdNiSbO6 (mp-705415) | 0.0252 | 0.118 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ba_sv Nd_3 Ni_pv Sb O |
Final Energy/Atom-6.4480 eV |
Corrected Energy-142.2868 eV
Uncorrected energy = -128.9608 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-2.541 eV/atom x 2.0 atoms) = -5.0820 eV
Corrected energy = -142.2868 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)