Final Magnetic Moment0.263 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-4.066 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. |
Density4.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap7.184 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 218.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 218.7 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 108.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 218.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 156.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 218.7 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 234.9 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 234.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 234.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 145.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 291.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 234.9 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 72.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 218.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 234.9 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 217.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 145.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 234.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 218.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 291.6 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 234.9 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 78.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 234.9 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 72.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 313.2 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 156.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 291.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 0> | 156.6 |
C (mp-66) | <1 1 0> | <1 0 0> | 313.2 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 217.5 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 145.8 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 156.6 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 218.7 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 156.6 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 156.6 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 291.6 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 234.9 |
Si (mp-149) | <1 1 1> | <0 0 1> | 218.7 |
Au (mp-81) | <1 0 0> | <0 0 1> | 291.6 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 218.7 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 0 0> | 156.6 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 145.8 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 78.3 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 78.3 |
TiO2 (mp-390) | <1 1 1> | <1 0 1> | 108.8 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 156.6 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 108.8 |
SiC (mp-11714) | <1 1 1> | <1 0 1> | 108.8 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 156.6 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 218.7 |
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 |
---|---|---|---|
BaCdGaF7 (mp-621924) | 0.5301 | 0.000 | 4 |
Ba2FeCoF9 (mp-562025) | 0.5905 | 0.000 | 4 |
BaMnGaF7 (mp-622203) | 0.4720 | 0.005 | 4 |
BaMnFeF7 (mp-554912) | 0.4841 | 0.008 | 4 |
Rb2Sb2OF10 (mp-560504) | 0.6105 | 0.000 | 4 |
VF5 (mvc-14312) | 0.6903 | 0.059 | 2 |
CrF5 (mvc-14215) | 0.6703 | 0.049 | 2 |
RhF5 (mp-540622) | 0.6819 | 0.000 | 2 |
VF4 (mp-765239) | 0.6538 | 0.056 | 2 |
Sb7F29 (mp-29369) | 0.5240 | 0.000 | 2 |
BaYF5 (mp-777978) | 0.5696 | 0.098 | 3 |
CaAlH5 (mp-654956) | 0.5422 | 0.024 | 3 |
Te7(OF5)6 (mp-540553) | 0.5808 | 0.006 | 3 |
BaAlF5 (mp-555846) | 0.5633 | 0.013 | 3 |
TeWCl9 (mp-669325) | 0.5841 | 0.040 | 3 |
Ba2CaTi2CuF14 (mvc-3436) | 0.5404 | 0.132 | 5 |
Ba2CaCr2CuF14 (mvc-12923) | 0.5881 | 0.000 | 5 |
Ba2ZnCuNi2F14 (mvc-2456) | 0.5273 | 0.044 | 5 |
Ba2MgCuNi2F14 (mvc-2372) | 0.5845 | 0.048 | 5 |
Ba4CaCr4Cu2F28 (mvc-15020) | 0.5837 | 0.013 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points108 |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Ca_sv Al Mg_pv F |
Final Energy/Atom-5.8070 eV |
Corrected Energy-232.2793 eV
-232.2793 eV = -232.2793 eV (uncorrected energy)
|
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)