Final Magnetic Moment0.011 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-3.013 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 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. |
Density4.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaNbO3 + BaTi2O5 + Ba5Nb4O15 + Na3NbO4 |
Band Gap1.110 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) | <0 0 1> | <0 0 1> | 290.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 322.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 258.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 161.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 226.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 174.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 226.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 193.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 290.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 161.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 161.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 258.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 355.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 242.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 161.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 129.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 226.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 64.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 161.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 161.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 226.0 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 174.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 32.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 161.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 322.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 258.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 258.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 32.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 161.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 290.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 242.3 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 290.6 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 226.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 258.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 226.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 290.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 242.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 242.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 193.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 355.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 258.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 322.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 322.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 161.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 32.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 161.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 129.1 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 96.9 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 174.0 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 322.8 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsTlF3 (mp-998235) | 0.1372 | 0.064 | 3 |
CsSeBr3 (mp-998415) | 0.1390 | 0.000 | 3 |
CsInBr3 (mp-998323) | 0.1377 | 0.019 | 3 |
TlPdF3 (mp-998786) | 0.1330 | 0.000 | 3 |
CuAgF3 (mp-998414) | 0.1377 | 0.035 | 3 |
BaSr7(FeO3)8 (mp-1099685) | 0.1366 | 0.004 | 4 |
Ba3Sr5Ti8O24 (mp-1075943) | 0.1228 | 0.008 | 4 |
K5Na3Nb8O24 (mp-1076335) | 0.1344 | 0.024 | 4 |
LaSm(NiO3)2 (mp-1076325) | 0.1308 | 0.088 | 4 |
SrCa3Mn4O12 (mp-1076020) | 0.1335 | 0.103 | 4 |
Mn4N (mp-637576) | 0.1723 | 1.992 | 2 |
Fe2O3 (mp-1068212) | 0.1958 | 0.860 | 2 |
Fe4P (mp-20885) | 0.2012 | 0.686 | 2 |
Ni4O (mp-1094082) | 0.2027 | 1.732 | 2 |
Ni4N (mp-1094090) | 0.2027 | 0.067 | 2 |
Sr3Ca5FeCo7O24 (mp-1099827) | 0.0802 | 0.066 | 5 |
Ba7Na3Ti7Nb3O30 (mp-695409) | 0.0348 | 0.026 | 5 |
Na3Sr7Ti7Nb3O30 (mp-677709) | 0.0833 | 0.024 | 5 |
Sr2Ca2Fe3CoO12 (mp-1075966) | 0.0838 | 0.041 | 5 |
Sr5Ca3Fe7CoO24 (mp-1075955) | 0.0809 | 0.026 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.6172 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Na_pv Ti_pv Nb_pv O |
Final Energy/Atom-7.7472 eV |
Corrected Energy-408.4309 eV
-408.4309 eV = -387.3622 eV (uncorrected energy) - 21.0687 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)