Final Magnetic Moment0.000 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-2.838 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density4.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa2GeO4 |
Band Gap3.491 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 167.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 124.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 167.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 124.1 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 205.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 206.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 167.5 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 103.3 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 205.1 |
TeO2 (mp-2125) | <0 1 1> | <1 0 -1> | 155.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 124.1 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 248.2 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 124.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 124.1 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 124.1 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 103.3 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 124.1 |
WS2 (mp-224) | <1 1 0> | <1 0 -1> | 155.1 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 248.2 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 248.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 248.2 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 124.1 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 103.3 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 124.1 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 124.1 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 124.1 |
Cu (mp-30) | <1 1 0> | <1 0 1> | 167.5 |
Cu (mp-30) | <1 1 1> | <0 1 0> | 205.1 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 248.2 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 124.1 |
Fe2O3 (mp-24972) | <0 0 1> | <0 1 0> | 205.1 |
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 |
---|---|---|---|
Ca4P2O9 (mp-5263) | 0.6327 | 0.000 | 3 |
K2TeO4 (mp-773785) | 0.5903 | 0.000 | 3 |
Mn2PO5 (mp-770541) | 0.6348 | 0.059 | 3 |
Ba3MoN4 (mp-629082) | 0.5990 | 0.009 | 3 |
Ca2SiO4 (mp-556942) | 0.2512 | 0.015 | 3 |
Li3V(PO4)2 (mp-773542) | 0.5120 | 0.065 | 4 |
LiFePO4 (mp-766769) | 0.5459 | 0.085 | 4 |
LiMn4(PO4)3 (mp-504250) | 0.5440 | 0.026 | 4 |
Na3LaV2O8 (mp-579223) | 0.5410 | 0.005 | 4 |
NaCd4(PO4)3 (mp-13718) | 0.4078 | 0.005 | 4 |
TlCuHSeO5 (mp-696931) | 0.6850 | 0.019 | 5 |
SrMgTi(PO4)2 (mvc-2641) | 0.5726 | 0.152 | 5 |
SrCaTi(PO4)2 (mvc-2770) | 0.7064 | 0.148 | 5 |
SrCaP2WO8 (mvc-3024) | 0.7451 | 0.199 | 5 |
Na2LiCaVP2O9 (mp-763838) | 0.6404 | 0.114 | 6 |
Na2SrLiVP2O9 (mp-763837) | 0.7399 | 0.103 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Ge_d O |
Final Energy/Atom-6.4732 eV |
Corrected Energy-384.9701 eV
-384.9701 eV = -362.4968 eV (uncorrected energy) - 22.4733 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)