Final Magnetic Moment0.001 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-2.828 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.034 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. |
Density5.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa3GeO5 |
Band Gap2.596 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 MauguinR3m [160] |
HallR 3 2" |
Point Group3m |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 282.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 56.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 225.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 225.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 225.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 225.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 225.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 169.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 225.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 169.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 225.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 169.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 225.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 225.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 56.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 282.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 169.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 169.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 282.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 169.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 282.0 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 225.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 225.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 225.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 225.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 282.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 225.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 225.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 169.2 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 225.6 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 225.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 282.0 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 225.6 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 225.6 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 282.0 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 225.6 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 225.6 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 225.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 225.6 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 169.2 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 282.0 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 225.6 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 225.6 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 225.6 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 169.2 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 338.5 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 225.6 |
C (mp-48) | <1 0 1> | <0 0 1> | 338.5 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 56.4 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 282.0 |
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 |
---|---|---|---|
Ca3SiO5 (mp-558273) | 0.5549 | 0.050 | 3 |
Ba3GeO5 (mp-770959) | 0.5353 | 0.025 | 3 |
Ca2SiO4 (mp-758006) | 0.5919 | 0.058 | 3 |
Ca3SiO5 (mp-554141) | 0.2677 | 0.061 | 3 |
Ca3SiO5 (mp-37657) | 0.6254 | 0.029 | 3 |
Na3SO4F (mp-560222) | 0.6115 | 0.000 | 4 |
Na3WO4F (mp-565594) | 0.5810 | 0.004 | 4 |
LiCdPO4 (mp-556786) | 0.5758 | 0.000 | 4 |
CrAg3ClO4 (mp-566124) | 0.5243 | 0.022 | 4 |
LiPWO4 (mp-635084) | 0.5952 | 0.534 | 4 |
Li2CoSn(PO4)2 (mp-766846) | 0.5201 | 0.085 | 5 |
Li2FeSn(PO4)2 (mp-772694) | 0.5144 | 0.063 | 5 |
Na15S5Cl(O5F)4 (mp-554285) | 0.5024 | 0.000 | 5 |
Na21S7Cl(O14F3)2 (mp-680169) | 0.4831 | 0.002 | 5 |
Li2VPO4F (mp-849509) | 0.5484 | 0.035 | 5 |
Li3MnFeCo(PO4)3 (mp-764912) | 0.6972 | 0.021 | 6 |
Li3MnFeCo(PO4)3 (mp-764708) | 0.6949 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6974 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6952 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6959 | 0.661 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Ge_d O |
Final Energy/Atom-6.3398 eV |
Corrected Energy-181.7085 eV
-181.7085 eV = -171.1742 eV (uncorrected energy) - 10.5343 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)