Final Magnetic Moment0.226 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-1.581 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.356 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. |
Density6.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg3NiO4 + Ba2Tl2O5 + 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 MauguinI4/mmm [139] |
Hall-I 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 334.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 293.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 125.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 348.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 348.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 125.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 181.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 334.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 69.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 348.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 125.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 306.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 376.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 111.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 348.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 320.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 251.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 265.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 69.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 306.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 348.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 265.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 251.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 181.4 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 293.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 223.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 279.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 69.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 306.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 334.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 97.7 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 195.3 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 265.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 125.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 111.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 237.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 237.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 167.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 41.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 153.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 195.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 334.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 69.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 223.2 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 237.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 125.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 111.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 69.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 348.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 293.0 |
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Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ba_sv Mg_pv Tl_d Ni_pv O |
Final Energy/Atom-5.0054 eV |
Corrected Energy-133.5311 eV
Uncorrected energy = -115.1231 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 = -133.5311 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)