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-1.710 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. |
Density3.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaI2 + BaI2 |
Band Gap3.821 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 328.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 262.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 197.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 65.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 197.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 65.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 131.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 197.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 328.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 262.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 262.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 262.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 328.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 328.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 262.8 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 262.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 262.8 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 328.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 328.6 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 197.1 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 262.8 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 131.4 |
Au (mp-81) | <1 1 0> | <0 0 1> | 197.1 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 262.8 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 262.8 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 262.8 |
MoSe2 (mp-1634) | <1 1 1> | <0 0 1> | 262.8 |
Si (mp-149) | <1 1 0> | <0 0 1> | 328.6 |
C (mp-48) | <1 0 0> | <0 0 1> | 131.4 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 328.6 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 262.8 |
C (mp-48) | <0 0 1> | <0 0 1> | 328.6 |
C (mp-48) | <1 1 0> | <0 0 1> | 65.7 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 262.8 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 262.8 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 262.8 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 328.6 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 328.6 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 328.6 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 262.8 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 328.6 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 328.6 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 328.6 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 328.6 |
CsI (mp-614603) | <1 1 0> | <0 0 1> | 262.8 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 131.4 |
GaTe (mp-542812) | <1 0 1> | <0 0 1> | 197.1 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 328.6 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 328.6 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 262.8 |
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 |
---|---|---|---|
MnFeO4 (mp-761315) | 0.1507 | 0.895 | 3 |
LiFeF4 (mp-777550) | 0.1765 | 0.028 | 3 |
LiVF4 (mp-776624) | 0.1737 | 0.141 | 3 |
FeCoO4 (mp-761526) | 0.1700 | 0.528 | 3 |
Ba2SrI6 (mp-756624) | 0.1679 | 0.021 | 3 |
LiV2OF5 (mp-765048) | 0.2384 | 0.176 | 4 |
LiMnFeF6 (mp-555001) | 0.2379 | 0.003 | 4 |
LiMnFeF6 (mp-566418) | 0.2060 | 0.000 | 4 |
LiMnFeF6 (mp-648400) | 0.2394 | 0.003 | 4 |
LiTiMnF6 (mp-556715) | 0.2251 | 0.027 | 4 |
Co2C (mp-22488) | 0.2946 | 0.108 | 2 |
Rb2O (mp-755459) | 0.2859 | 0.018 | 2 |
CaCl2 (mp-571642) | 0.2684 | 0.001 | 2 |
MnO2 (mp-33009) | 0.2975 | 0.030 | 2 |
MnO2 (mp-703258) | 0.2933 | 0.030 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Ca_sv I |
Final Energy/Atom-3.3741 eV |
Corrected Energy-121.4680 eV
-121.4680 eV = -121.4680 eV (uncorrected energy)
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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)