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-2.166 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. |
Density4.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.722 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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 175.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 218.8 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 261.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 175.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 218.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 350.0 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 292.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 245.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 81.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 206.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 131.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 138.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 163.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 206.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 306.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 306.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 321.0 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 245.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 306.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 163.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 174.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 160.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 138.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 276.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 321.0 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 163.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 131.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 138.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 131.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 69.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 218.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 131.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 262.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 163.4 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 214.0 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 131.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 306.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 131.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 321.0 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 206.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 218.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 214.0 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 87.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 275.9 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 69.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 306.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 306.3 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 214.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 321.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 131.3 |
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 |
---|---|---|---|
SrSO4 (mp-5285) | 0.1146 | 0.000 | 3 |
RbFeCl4 (mp-504968) | 0.2209 | 0.000 | 3 |
EuSO4 (mp-616175) | 0.1391 | 0.000 | 3 |
KMnO4 (mp-19046) | 0.1844 | 0.007 | 3 |
KGaH4 (mp-696983) | 0.2113 | 0.000 | 3 |
PH2NO2 (mp-696678) | 0.5183 | 1.778 | 4 |
KP(HO)2 (mp-642648) | 0.5182 | 0.000 | 4 |
CsOsNO3 (mp-561383) | 0.3970 | 0.000 | 4 |
KPr(SO4)2 (mp-554057) | 0.4837 | 0.000 | 4 |
BaBOF3 (mp-13680) | 0.5448 | 0.096 | 4 |
Si3Cl8 (mp-27189) | 0.6041 | 0.016 | 2 |
SiBr2 (mp-504902) | 0.5749 | 0.039 | 2 |
SiI2 (mp-541053) | 0.5386 | 0.026 | 2 |
CuCl4 (mp-32829) | 0.5736 | 0.099 | 2 |
CuI4 (mp-33218) | 0.5961 | 0.195 | 2 |
KBiS(ClO2)2 (mp-23645) | 0.6465 | 0.000 | 5 |
H24C8S(NO2)2 (mp-707249) | 0.7092 | 0.143 | 5 |
PH4N(OF)2 (mp-706976) | 0.6588 | 0.000 | 5 |
CaGdTh(PO4)3 (mp-695308) | 0.6476 | 0.013 | 5 |
H12C4NClO4 (mp-24767) | 0.6792 | 0.554 | 5 |
BH11C4NClF4 (mp-559235) | 0.7107 | 0.113 | 6 |
BH11C4BrNF4 (mp-554318) | 0.7144 | 0.111 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Se O |
Final Energy/Atom-5.8993 eV |
Corrected Energy-152.5748 eV
Uncorrected energy = -141.5828 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Corrected energy = -152.5748 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)