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-2.903 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. |
Density5.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.040 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 MauguinAma2 [40] |
HallA 2 2a |
Point Groupmm2 |
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) | <1 0 0> | <1 0 1> | 274.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 239.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 48.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 192.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 192.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 326.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 288.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 44.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 144.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 309.4 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 326.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 221.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 159.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 132.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 353.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 279.8 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 261.3 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 336.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 353.6 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 261.3 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 336.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 186.5 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 336.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 44.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 221.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 144.3 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 309.4 |
Al (mp-134) | <1 1 1> | <1 1 0> | 279.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 144.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 274.0 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 353.6 |
SiC (mp-7631) | <1 0 0> | <0 1 1> | 196.0 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 144.3 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 309.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 309.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 319.6 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 261.3 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 309.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 309.4 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 279.8 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 132.6 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 144.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 353.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 132.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 132.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 88.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 144.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 239.7 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 288.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 279.8 |
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) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.28098 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.93636 | 0.00000 | 0.00000 |
0.45294 | 0.34671 | -0.20277 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.93636 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.71 | 0.00 | 0.00 |
0.00 | 3.57 | 0.00 |
0.00 | 0.00 | 3.70 |
Dielectric Tensor εij (total) |
||
---|---|---|
31.17 | 0.00 | 0.00 |
0.00 | 14.37 | 0.00 |
0.00 | 0.00 | 10.00 |
Polycrystalline dielectric constant
εpoly∞
3.66
|
Polycrystalline dielectric constant
εpoly
18.51
|
Refractive Index n1.91 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ga2PbO4 (mp-20496) | 0.4058 | 0.000 | 3 |
Ga2PbO4 (mp-561013) | 0.4111 | 0.001 | 3 |
Mg(SbO2)2 (mvc-6654) | 0.6145 | 0.278 | 3 |
EuAl2O4 (mp-1019732) | 0.6223 | 0.000 | 3 |
SrAl2O4 (mp-3094) | 0.5840 | 0.000 | 3 |
Li2Fe2Si3O10 (mp-861544) | 0.4884 | 0.100 | 4 |
LiFeSi3O8 (mp-761450) | 0.4868 | 0.073 | 4 |
LiCuSi2O5 (mp-756392) | 0.4223 | 0.097 | 4 |
NaAlSiO4 (mp-560334) | 0.5533 | 0.000 | 4 |
Li2Co(SiO3)2 (mp-765005) | 0.5863 | 0.072 | 4 |
SiO2 (mp-558931) | 0.7488 | 0.263 | 2 |
CeSe2 (mp-1080359) | 0.7461 | 0.507 | 2 |
Na8Be3Si9(ClO12)2 (mp-40201) | 0.4806 | 0.037 | 5 |
KNa3Al4(GeO4)4 (mp-573281) | 0.6522 | 0.336 | 5 |
SrAl2SiN2O3 (mp-554390) | 0.6201 | 0.003 | 5 |
NaLi2B(PO4)2 (mp-1020646) | 0.7404 | 0.000 | 5 |
Na4BeAlSi4ClO12 (mp-23151) | 0.5374 | 0.000 | 6 |
Na4BeAlSi4ClO12 (mp-42508) | 0.4382 | 0.046 | 6 |
Na8BeAl4Si7(ClO12)2 (mp-42583) | 0.5458 | 0.053 | 6 |
Na8BeAl4Si7(BrO12)2 (mp-43188) | 0.5788 | 0.041 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Pb_d O |
Final Energy/Atom-6.9292 eV |
Corrected Energy-102.6266 eV
-102.6266 eV = -97.0083 eV (uncorrected energy) - 5.6183 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)