Final Magnetic Moment0.083 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-3.242 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.133 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. |
Density4.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaSnF6 + CaF2 + Cu |
Band Gap0.000 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 1 1> | 98.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 205.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 245.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 88.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 197.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 246.3 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 176.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 328.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 88.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 164.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 287.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 164.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 328.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 205.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 246.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 123.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 205.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 265.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 205.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 265.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 164.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 287.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 287.3 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 176.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 287.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 245.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 328.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 328.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 123.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 88.4 |
MoS2 (mp-1434) | <1 1 1> | <0 0 1> | 123.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 205.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 246.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 197.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 176.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 328.4 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 164.2 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 265.1 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 246.3 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 287.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 287.3 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 205.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 246.3 |
C (mp-66) | <1 1 0> | <0 0 1> | 287.3 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 164.2 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 88.4 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 164.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 164.2 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 328.4 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 88.4 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaYF5 (mp-777978) | 0.6765 | 0.097 | 3 |
Ba3YI9 (mp-771922) | 0.7116 | 0.062 | 3 |
BaYCl5 (mp-768965) | 0.6218 | 0.059 | 3 |
BaYI5 (mp-772077) | 0.6488 | 0.068 | 3 |
Ba2W2F11 (mvc-10059) | 0.6557 | 0.051 | 3 |
BaCdGaF7 (mp-621924) | 0.6078 | 0.000 | 4 |
Ba2MgCu3F14 (mvc-1665) | 0.6062 | 0.000 | 4 |
Ba2ZnCu3F14 (mvc-1700) | 0.5709 | 0.000 | 4 |
NaSrAlF6 (mp-14722) | 0.6805 | 0.000 | 4 |
BaNaAlF6 (mp-15515) | 0.6855 | 0.000 | 4 |
Ba2ZnFe2CuF14 (mvc-2230) | 0.5378 | 0.227 | 5 |
Ba2MgCuNi2F14 (mvc-2372) | 0.5284 | 0.070 | 5 |
Ba2CaCuMo2F14 (mvc-2297) | 0.5201 | 0.000 | 5 |
Ba2CaTi2CuF14 (mvc-3436) | 0.5251 | 0.121 | 5 |
Ba2MgTi2CuF14 (mvc-2079) | 0.4824 | 0.171 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Ca_sv Cu_pv Sn_d F |
Final Energy/Atom-5.1326 eV |
Corrected Energy-218.2403 eV
Uncorrected energy = -205.3043 eV
Composition-based energy adjustment (-0.462 eV/atom x 28.0 atoms) = -12.9360 eV
Corrected energy = -218.2403 eV
|
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)