Final Magnetic Moment4.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-3.499 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density4.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa3Al2F12 + BaAlF5 + Ba2Cu5F14 |
Band Gap0.544 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 [4] |
HallP 2yb |
Point Group2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 100.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 276.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 202.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 175.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 202.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 80.9 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 201.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 87.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 262.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 161.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 283.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 323.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 121.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 87.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 92.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 161.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 283.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 80.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 323.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 92.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 87.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 262.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 161.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 161.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 323.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 262.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 262.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 283.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 202.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 262.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 201.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 161.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 175.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 262.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 161.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 161.7 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 276.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 202.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 202.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 242.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 283.0 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 276.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 161.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 202.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 87.6 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 283.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 262.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 80.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 241.8 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 283.0 |
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 |
---|---|---|---|
Ba2Mn2AlF11 (mvc-9693) | 0.5391 | 0.036 | 4 |
BaFeCuF7 (mp-566157) | 0.5353 | 0.025 | 4 |
Ba2AlCu2F11 (mp-561318) | 0.5250 | 0.001 | 4 |
Ba4Al3Cu2F21 (mp-553943) | 0.2780 | 0.003 | 4 |
Ba2ZnFe2F14 (mvc-15137) | 0.4943 | 0.002 | 4 |
SnF3 (mvc-14464) | 0.6848 | 0.097 | 2 |
V2F7 (mp-765242) | 0.5496 | 0.089 | 2 |
Mn3F10 (mp-765801) | 0.5853 | 0.076 | 2 |
Sb4F15 (mp-28180) | 0.6905 | 0.001 | 2 |
Sb7F29 (mp-29369) | 0.5987 | 0.000 | 2 |
Sb2BrF15 (mp-30213) | 0.6257 | 0.000 | 3 |
CsSb3F16 (mp-683925) | 0.6024 | 0.000 | 3 |
Ba3Y2Cl12 (mp-768957) | 0.6269 | 0.067 | 3 |
Sb2BrF17 (mp-559807) | 0.5896 | 0.000 | 3 |
Sb7Se8F35 (mp-28684) | 0.6079 | 0.000 | 3 |
Ba2ZnCuNi2F14 (mvc-2456) | 0.7135 | 0.044 | 5 |
Ba2ZnCuSn2F14 (mvc-2068) | 0.6684 | 0.140 | 5 |
Ba2MgCuSn2F14 (mvc-2080) | 0.7326 | 0.166 | 5 |
TeWNCl4F5 (mp-565402) | 0.7289 | 0.321 | 5 |
Te2As2Se8S(OF6)2 (mp-557236) | 0.7487 | 0.073 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points8 |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Al Cu_pv F |
Final Energy/Atom-5.4209 eV |
Corrected Energy-249.3636 eV
-249.3636 eV = -249.3636 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)