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-3.003 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.029 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. |
Density4.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaB4O7 |
Band Gap6.471 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 1 0> | 144.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 276.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 276.9 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 338.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 241.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 193.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 112.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 316.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 237.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 158.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 118.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 276.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 158.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 356.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 112.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 338.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 316.5 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 193.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 158.2 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 193.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 249.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 112.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 276.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 202.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 237.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 356.1 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 312.2 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 249.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 316.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 241.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 312.2 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 187.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 118.7 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 224.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 241.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 356.1 |
BN (mp-984) | <0 0 1> | <0 1 1> | 187.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 356.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 197.8 |
BN (mp-984) | <1 1 1> | <0 0 1> | 197.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 356.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 144.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 276.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 338.1 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 338.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 356.1 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 249.7 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 249.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 276.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 241.5 |
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 |
---|---|---|---|
B4PbO7 (mp-9747) | 0.4470 | 0.000 | 3 |
CsP4N7 (mp-679983) | 0.3897 | 0.007 | 3 |
KP4N7 (mp-505495) | 0.3234 | 0.000 | 3 |
RbP4N7 (mp-505496) | 0.3161 | 0.000 | 3 |
SrB4O7 (mp-5540) | 0.4481 | 0.007 | 3 |
LiFe2(SiO4)2 (mp-762762) | 0.6536 | 0.115 | 4 |
BaBe2Si2O7 (mp-12797) | 0.5219 | 0.000 | 4 |
KLiSi2O5 (mp-558102) | 0.6081 | 0.000 | 4 |
BaBe2Si2O7 (mp-6383) | 0.3784 | 0.000 | 4 |
RbLi2Be2F7 (mp-560518) | 0.6176 | 0.000 | 4 |
CeSe2 (mp-1080359) | 0.7367 | 0.507 | 2 |
SrAl2SiN2O3 (mp-554390) | 0.6803 | 0.003 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv B O |
Final Energy/Atom-7.8660 eV |
Corrected Energy-397.2340 eV
-397.2340 eV = -377.5699 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction)
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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)