Final Magnetic Moment0.999 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-2.538 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density7.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 99.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 93.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 331.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 231.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 231.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 197.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 264.8 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 296.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 186.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 161.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 231.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 231.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 231.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 161.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 231.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 165.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 279.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 297.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 66.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 132.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 186.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 186.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 132.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 231.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 297.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 33.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 161.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 93.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 264.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 161.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 93.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 231.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 231.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 99.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 231.7 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 164.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 165.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 231.7 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 161.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 99.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 297.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 132.4 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 132.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 165.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 33.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 364.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 264.8 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 231.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 33.1 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 93.1 |
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 |
---|---|---|---|
LaReN3 (mp-989581) | 0.1760 | 0.000 | 3 |
Yb3SiO (mp-557794) | 0.2249 | 0.001 | 3 |
CaSiO3 (mp-560885) | 0.2440 | 0.241 | 3 |
Yb3GeO (mp-865834) | 0.2867 | 0.000 | 3 |
LaAlO3 (mp-2920) | 0.1895 | 0.000 | 3 |
Sr3La5Mn8O24 (mp-691121) | 0.3687 | 0.117 | 4 |
Ba2LaIrO6 (mp-550081) | 0.3338 | 0.000 | 4 |
Ba2LaRuO6 (mp-654932) | 0.4107 | 0.000 | 4 |
Ba2NdSbO6 (mp-6122) | 0.3197 | 0.000 | 4 |
BaLa3Mn4O12 (mp-743768) | 0.3576 | 0.147 | 4 |
SrLaTiMnO6 (mp-691117) | 0.4212 | 0.191 | 5 |
La4Mn5Co(PbO9)2 (mp-743770) | 0.3902 | 5.949 | 5 |
Na2SrLa2Ti5O15 (mp-695243) | 0.3511 | 0.018 | 5 |
Na9Sr2La9Ti20O60 (mp-695213) | 0.3996 | 0.014 | 5 |
Ba10Pr5Nb(Sn2O15)2 (mp-691043) | 0.4032 | 0.045 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Yb_2 Bi O |
Final Energy/Atom-6.0114 eV |
Corrected Energy-64.2363 eV
Uncorrected energy = -60.1143 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Corrected energy = -64.2363 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)