Final Magnetic Moment0.999 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-3.413 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. |
Density5.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.853 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 MauguinCmce [64] |
Hall-C 2bc 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 194.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 144.1 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 108.1 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 203.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 324.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 285.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 180.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 216.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 144.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 324.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 324.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 285.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 324.2 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 324.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 216.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 103.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 324.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 144.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 203.4 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 72.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 324.2 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 180.1 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 291.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 108.1 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 360.3 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 180.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 360.3 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 72.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 285.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 285.3 |
BN (mp-984) | <1 1 1> | <1 0 1> | 136.0 |
BN (mp-984) | <1 0 0> | <0 1 0> | 288.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 324.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 216.2 |
Al (mp-134) | <1 0 0> | <0 1 0> | 144.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 207.4 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 291.7 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 207.4 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 288.2 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 207.4 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 180.1 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 252.2 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 36.0 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 101.7 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 252.2 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 360.3 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 108.1 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 252.2 |
C (mp-66) | <1 0 0> | <0 1 0> | 324.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 288.2 |
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material | dissimilarity | Ehull | # of elements |
---|
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Cu_pv F |
Final Energy/Atom-5.2415 eV |
Corrected Energy-94.3472 eV
-94.3472 eV = -94.3472 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)