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-3.950 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. |
Density4.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap7.560 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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 310.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 145.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 310.1 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 186.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 115.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 115.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 124.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 160.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 186.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 299.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 339.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 320.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 320.6 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 267.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 270.3 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 291.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 308.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 186.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 186.0 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 149.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 154.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 193.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 115.8 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 224.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 224.6 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 270.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 224.6 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 224.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 270.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 347.5 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 128.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 193.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 242.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 270.3 |
TeO2 (mp-2125) | <0 1 1> | <0 1 1> | 310.1 |
TeO2 (mp-2125) | <1 0 1> | <0 1 1> | 310.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 115.8 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 128.2 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 160.8 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 242.6 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 194.1 |
C (mp-66) | <1 1 0> | <1 0 0> | 320.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 1> | 62.0 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 308.9 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 115.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 1> | 74.9 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 270.3 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 154.5 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 270.3 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 149.7 |
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 |
---|---|---|---|
BaSO4 (mp-3164) | 0.2348 | 0.000 | 3 |
BaCrO4 (mp-19662) | 0.1595 | 0.000 | 3 |
RbMnO4 (mp-19678) | 0.1491 | 0.000 | 3 |
KMnO4 (mp-19046) | 0.2887 | 0.007 | 3 |
KGaH4 (mp-696983) | 0.2070 | 0.000 | 3 |
KP(HO)2 (mp-642648) | 0.5215 | 0.000 | 4 |
RbP(HO)2 (mp-24212) | 0.4921 | 0.000 | 4 |
CsOsNO3 (mp-561383) | 0.4501 | 0.000 | 4 |
BaBOF3 (mp-13680) | 0.5469 | 0.096 | 4 |
CsCOF3 (mp-14734) | 0.5512 | 0.000 | 4 |
Si3Cl8 (mp-27189) | 0.6743 | 0.016 | 2 |
SiBr2 (mp-504902) | 0.6354 | 0.039 | 2 |
SiI2 (mp-541053) | 0.6260 | 0.026 | 2 |
CBr4 (mp-680422) | 0.6543 | 0.210 | 2 |
CCl4 (mp-1004532) | 0.6767 | 0.000 | 2 |
KBiS(ClO2)2 (mp-23645) | 0.7331 | 0.000 | 5 |
H12C4NClO4 (mp-24767) | 0.7357 | 0.554 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Be_sv F |
Final Energy/Atom-5.8401 eV |
Corrected Energy-147.5543 eV
Uncorrected energy = -140.1623 eV
Composition-based energy adjustment (-0.462 eV/atom x 16.0 atoms) = -7.3920 eV
Corrected energy = -147.5543 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)