Final Magnetic Moment7.994 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.412 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.191 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. |
Density6.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa2Tl2O5 + ZnO + NiO |
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 MauguinCm [8] |
HallC 2y |
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] |
---|---|---|---|
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 337.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 295.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 281.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 351.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 126.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 182.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 337.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 126.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 126.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 126.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 309.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 379.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 42.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 154.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 196.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 337.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 112.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 351.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 323.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 253.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 126.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 70.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 309.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 351.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 126.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 267.2 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 281.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 351.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 154.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 84.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 210.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 239.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 126.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 253.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 182.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 225.0 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 281.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 309.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 351.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 98.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 56.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 225.0 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 239.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 154.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 379.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 295.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 365.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 351.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 295.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 126.6 |
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 |
---|---|---|---|
Na7Fe3O8 (mp-18917) | 0.7351 | 0.020 | 3 |
Na6V2O7 (mp-780893) | 0.7469 | 0.127 | 3 |
Na6Sn2O7 (mp-778451) | 0.7265 | 0.088 | 3 |
Na3MnO3 (mp-849461) | 0.7460 | 0.053 | 3 |
AgHg3As2Cl3 (mp-567890) | 0.7234 | 0.001 | 4 |
Ba2Mg2Tl2Ni3O10 (mvc-3048) | 0.2953 | 0.168 | 5 |
Ba2Tl2Zn2Ni3O10 (mvc-3068) | 0.3800 | 0.156 | 5 |
Sr2AlGaNi2O7 (mvc-377) | 0.6995 | 0.158 | 5 |
La3SmCr2(FeO5)2 (mp-1076194) | 0.6274 | 0.198 | 5 |
La6Sm2Cr3(FeO4)5 (mp-1099892) | 0.7437 | 0.169 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ba_sv Tl_d Zn Ni_pv O |
Final Energy/Atom-4.7930 eV |
Corrected Energy-128.6463 eV
Uncorrected energy = -110.2383 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 4.0 atoms) = -10.1640 eV
Corrected energy = -128.6463 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)