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-3.247 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. |
Density3.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.113 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 72.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 149.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 218.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 218.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 197.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 345.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 88.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 246.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 263.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 246.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 345.5 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 88.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 246.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 197.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 246.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 145.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 246.8 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 175.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 218.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 88.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 218.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 263.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 263.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 263.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 145.6 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 263.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 345.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 291.3 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 263.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 246.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 120.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 148.1 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 175.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 345.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 345.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 175.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 88.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 197.4 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 218.5 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 1> | 88.0 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 218.5 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 1> | 263.9 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 88.0 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 246.8 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 218.5 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 1> | 263.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 240.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 260.0 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 148.1 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 218.5 |
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 |
---|---|---|---|
BaAl2O6 (mp-867936) | 0.5788 | 0.560 | 3 |
K2Cr3O10 (mp-504618) | 0.6589 | 0.022 | 3 |
Tl2Cr2O7 (mp-31704) | 0.6939 | 0.055 | 3 |
Rb2Cr2O7 (mp-19658) | 0.6174 | 0.001 | 3 |
Ba2P2O7 (mp-1019530) | 0.2499 | 0.000 | 3 |
NaCeP2O7 (mp-21520) | 0.2883 | 0.000 | 4 |
BaP2PbO7 (mp-505234) | 0.1384 | 0.000 | 4 |
BAsPbO5 (mp-22430) | 0.6931 | 0.004 | 4 |
NaLaP2O7 (mp-560939) | 0.2802 | 0.000 | 4 |
Cs4Ba(PO3)6 (mp-560944) | 0.6653 | 0.000 | 4 |
LaH4S2NO8 (mp-558126) | 0.5852 | 0.000 | 5 |
BaBePO4F (mp-754604) | 0.6554 | 0.000 | 5 |
K2Cr2AsHO10 (mp-744205) | 0.7101 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv P O |
Final Energy/Atom-7.2400 eV |
Corrected Energy-337.7961 eV
Uncorrected energy = -318.5601 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Corrected energy = -337.7961 eV
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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)