Final Magnetic Moment0.072 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-2.634 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.423 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. |
Density5.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaTi2O5 + BaTiO3 + MgO + Tl |
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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 75.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 317.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 106.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 75.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 211.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 75.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 211.6 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 235.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 196.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 75.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 211.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 136.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 196.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 45.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 166.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 317.4 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 213.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 -1 -1> | 215.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 211.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 226.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 211.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 362.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 196.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 241.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 241.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 75.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 235.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 106.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 313.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 60.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 136.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 136.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 226.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 317.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 196.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 241.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 272.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 226.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 302.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 136.0 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 235.3 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 226.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 257.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 332.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 241.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 272.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 287.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 136.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 120.9 |
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 |
---|---|---|---|
BaNiS2 (mp-7486) | 0.7146 | 0.040 | 3 |
SrTiN2 (mp-9517) | 0.7220 | 0.000 | 3 |
Li5CrO5 (mp-770603) | 0.6925 | 0.068 | 3 |
BaCoS2 (mp-19832) | 0.7180 | 0.145 | 3 |
Na4CoO4 (mp-561887) | 0.6302 | 0.000 | 3 |
Li2VO3F (mp-764212) | 0.6947 | 0.086 | 4 |
Li2VO3F (mp-764196) | 0.7168 | 0.091 | 4 |
Na5MoNO4 (mp-565866) | 0.7142 | 0.002 | 4 |
Ba2Ti3Tl2Zn2O10 (mvc-2821) | 0.6919 | 0.422 | 5 |
Ba2Mg2Tl2W3O10 (mvc-3066) | 0.4207 | 0.576 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Mg_pv Ti_pv Tl_d O |
Final Energy/Atom-6.7341 eV |
Corrected Energy-134.9717 eV
-134.9717 eV = -127.9488 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction)
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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)