Final Magnetic Moment0.173 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-3.714 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.121 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. |
Density4.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaTiF6 + CaF2 + Cu |
Band Gap0.013 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 |
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> | <1 0 0> | 255.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 226.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 85.0 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 240.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 120.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 85.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 240.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 170.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 240.1 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 120.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 85.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 240.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 170.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 160.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 160.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 240.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 113.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 113.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 255.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 240.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 240.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 240.1 |
MoS2 (mp-1434) | <1 1 0> | <1 0 1> | 120.2 |
MoS2 (mp-1434) | <1 1 1> | <0 0 1> | 240.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 160.1 |
Al (mp-134) | <1 1 1> | <1 0 -1> | 113.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 85.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 255.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 -1> | 226.5 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 255.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 160.1 |
TeO2 (mp-2125) | <0 1 1> | <1 0 -1> | 226.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 255.1 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 160.1 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 -1> | 226.5 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 -1> | 113.2 |
Mg (mp-153) | <1 1 1> | <1 0 1> | 120.2 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 240.1 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 120.2 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 85.0 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 240.1 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 160.1 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 -1> | 226.5 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 160.1 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 255.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 255.1 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 120.2 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 -1> | 113.2 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 1> | 120.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 85.0 |
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 |
---|---|---|---|
BaYCl5 (mp-768965) | 0.6396 | 0.059 | 3 |
Hg3As2F12 (mp-27292) | 0.5805 | 0.000 | 3 |
BaYI5 (mp-772077) | 0.5794 | 0.068 | 3 |
KBiF6 (mp-557724) | 0.6760 | 0.000 | 3 |
Ta3(Se4Br3)2 (mp-29589) | 0.6571 | 0.000 | 3 |
Ba2CaCr2F14 (mvc-14958) | 0.6238 | 0.127 | 4 |
BaCdGaF7 (mp-621924) | 0.5685 | 0.000 | 4 |
Ba2CaCu3F14 (mvc-1655) | 0.5717 | 0.000 | 4 |
Ba2MgCu3F14 (mvc-1665) | 0.5717 | 0.000 | 4 |
Ba2ZnCu3F14 (mvc-1700) | 0.5436 | 0.000 | 4 |
PbF3 (mp-20652) | 0.6954 | 0.000 | 2 |
Ba2CaFe2CuF14 (mp-622251) | 0.4435 | 0.138 | 5 |
Ba2CaV2CuF14 (mp-641854) | 0.4330 | 0.000 | 5 |
Ba2CaCuAg2F14 (mvc-1728) | 0.4330 | 0.024 | 5 |
Ba2Mn2ZnCuF14 (mvc-2272) | 0.4423 | 0.133 | 5 |
Ba2CaCuMo2F14 (mvc-2297) | 0.4189 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Ca_sv Ti_pv Cu_pv F |
Final Energy/Atom-5.9950 eV |
Corrected Energy-239.7996 eV
-239.7996 eV = -239.7996 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)