Final Magnetic Moment0.000 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-4.047 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.136 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. |
Density5.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaF2 |
Band Gap5.930 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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> | <0 0 1> | 223.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 223.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 249.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 138.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 249.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 152.9 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 191.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 55.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 120.3 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 228.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 138.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 249.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 138.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 335.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 223.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 254.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 343.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 83.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 51.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 223.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 55.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 55.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 206.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 249.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 358.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 335.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 239.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 293.4 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 191.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 55.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 68.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 68.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 163.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 193.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 68.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 223.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 332.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 240.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 249.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 203.8 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 95.9 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 228.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 138.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 249.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 193.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 335.8 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 95.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 304.7 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 228.2 |
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 |
---|---|---|---|
CaHgPb (mp-20879) | 0.3805 | 0.076 | 3 |
YbHgPb (mp-571493) | 0.2375 | 0.082 | 3 |
SmTlCd (mp-1019255) | 0.4100 | 0.008 | 3 |
CeTlCd (mp-1018668) | 0.0587 | 0.052 | 3 |
CeInCu (mp-1077348) | 0.3451 | 0.133 | 3 |
YHg2 (mp-30725) | 0.0082 | 0.015 | 2 |
DyHg2 (mp-11367) | 0.0220 | 0.015 | 2 |
Sr2Si (mp-13051) | 0.0035 | 0.078 | 2 |
CaH2 (mp-24809) | 0.0201 | 0.056 | 2 |
Rb2S (mp-1071288) | 0.0035 | 0.088 | 2 |
Explore more synthesis descriptions for materials of composition BaF2.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv F |
Final Energy/Atom-5.6337 eV |
Corrected Energy-33.8020 eV
-33.8020 eV = -33.8020 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)