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-3.333 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. |
Density4.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.769 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
Crystal Systemmonoclinic |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 194.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 297.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 243.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 81.1 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 194.2 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 265.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 141.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 338.8 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 270.4 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 116.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 27.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 243.3 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 231.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 112.9 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 139.1 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 301.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 330.6 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 265.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 135.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 324.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 66.4 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 112.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 112.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 243.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 152.7 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 216.3 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 112.9 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 139.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 188.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 270.4 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 231.8 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 112.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 216.3 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 270.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 188.2 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 265.8 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 150.6 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 194.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 150.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 216.3 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 150.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 135.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 199.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 283.4 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 199.3 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 112.9 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 54.1 |
YVO4 (mp-19133) | <1 0 1> | <1 1 -1> | 216.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 189.3 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 188.2 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.53463 | 0.22990 | 0.21359 | 0.00000 | -0.21299 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.28091 | 0.00000 | -1.68852 |
-0.40041 | -0.24588 | 0.45280 | 0.00000 | 0.09895 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.71173 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.95 | 0.00 | 0.01 |
0.00 | 2.96 | 0.00 |
0.01 | 0.00 | 2.89 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.04 | 0.00 | -0.20 |
0.00 | 12.78 | 0.00 |
-0.20 | 0.00 | 9.17 |
Polycrystalline dielectric constant
εpoly∞
2.94
|
Polycrystalline dielectric constant
εpoly
10.33
|
Refractive Index n1.71 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CuReO4 (mp-645206) | 0.6986 | 0.000 | 3 |
RbTaN2 (mp-568557) | 0.6716 | 0.000 | 3 |
Co(SiO3)2 (mvc-7082) | 0.7084 | 0.152 | 3 |
RbMoN2 (mp-1029852) | 0.6620 | 0.000 | 3 |
CsNbN2 (mp-1030663) | 0.6207 | 0.000 | 3 |
CsLiSO4 (mp-6726) | 0.6801 | 0.000 | 4 |
CsZnPO4 (mp-559752) | 0.7278 | 0.002 | 4 |
CsLiCrO4 (mp-615884) | 0.6854 | 0.000 | 4 |
KBePO4 (mp-7324) | 0.7011 | 0.000 | 4 |
Na2Be(SiO3)2 (mp-560438) | 0.7197 | 0.050 | 4 |
SiO2 (mp-34150) | 0.7152 | 0.341 | 2 |
CrN2 (mp-1096917) | 0.6949 | 0.403 | 2 |
CeSe2 (mp-1080857) | 0.6975 | 0.336 | 2 |
CeSe2 (mp-1087553) | 0.7100 | 0.518 | 2 |
CrN2 (mp-1096894) | 0.7105 | 0.458 | 2 |
Na8BeAl4Si7(BrO12)2 (mp-43188) | 0.7239 | 0.041 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Be_sv Si O |
Final Energy/Atom-7.3428 eV |
Corrected Energy-54.2090 eV
-54.2090 eV = -51.3999 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)
|
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)