Final Magnetic Moment1.417 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.752 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.154 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. |
Density6.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa2Cu2O5 + Tl2O3 + Y2O3 |
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 MauguinPm [6] |
HallP 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 247.7 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 325.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 198.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 297.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 247.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 325.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 210.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 294.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 126.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 297.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 252.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 195.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 297.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 126.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 126.3 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 325.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 126.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 126.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 247.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 168.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 346.8 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 252.6 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 260.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 294.7 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 252.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 336.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 346.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 247.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 210.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 252.6 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 210.5 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 294.7 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 210.5 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 294.7 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 126.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 336.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 49.5 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 65.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 294.7 |
BN (mp-984) | <1 0 0> | <0 1 0> | 168.4 |
BN (mp-984) | <1 0 1> | <0 1 0> | 252.6 |
BN (mp-984) | <1 1 0> | <0 1 0> | 168.4 |
LaF3 (mp-905) | <0 0 1> | <0 1 0> | 336.8 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 168.4 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 210.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 346.8 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 126.3 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 247.7 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 210.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 168.4 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Y_sv Tl_d Cu_pv O |
Final Energy/Atom-5.5043 eV |
Corrected Energy-218.0845 eV
Uncorrected energy = -203.6575 eV
Composition-based energy adjustment (-0.687 eV/atom x 21.0 atoms) = -14.4270 eV
Corrected energy = -218.0845 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)