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-2.347 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. |
Density5.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.696 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 MauguinP6c2 [188] |
HallP 6c 2 |
Point Group6m2 |
Crystal Systemhexagonal |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 176.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 176.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 220.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 308.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 308.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 220.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 220.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 176.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 220.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 308.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 176.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 220.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 264.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 220.4 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 256.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 146.8 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 256.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 220.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 220.1 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 220.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 352.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 352.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 254.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 352.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 352.6 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 220.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 264.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 44.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 220.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 73.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 308.5 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 220.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 352.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 308.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 220.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 308.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 352.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 352.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 308.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 256.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 220.1 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 308.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 293.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 132.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 220.4 |
MgO (mp-1265) | <1 1 1> | <1 1 0> | 127.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 308.5 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 132.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 220.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 308.5 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.09579 |
-0.09579 | 0.09579 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.13546 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.55 | -0.00 | 0.00 |
-0.00 | 3.55 | 0.00 |
0.00 | 0.00 | 3.67 |
Dielectric Tensor εij (total) |
||
---|---|---|
15.47 | -0.00 | 0.00 |
-0.00 | 15.47 | 0.00 |
0.00 | 0.00 | 12.23 |
Polycrystalline dielectric constant
εpoly∞
3.59
|
Polycrystalline dielectric constant
εpoly
14.39
|
Refractive Index n1.89 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaSi4O9 (mp-9478) | 0.2738 | 0.032 | 3 |
MnP2O7 (mp-770531) | 0.6185 | 0.001 | 3 |
BeAlH5 (mp-23720) | 0.5900 | 0.017 | 3 |
CrP2O7 (mp-31698) | 0.6311 | 0.055 | 3 |
CoP2O7 (mp-585220) | 0.6297 | 0.075 | 3 |
BaTi(SiO3)3 (mp-6661) | 0.2947 | 0.000 | 4 |
KTa(GeO3)3 (mp-540631) | 0.0943 | 0.000 | 4 |
RbTa(GeO3)3 (mp-540632) | 0.0405 | 0.000 | 4 |
RbNb(GeO3)3 (mp-540633) | 0.0376 | 0.000 | 4 |
RbBe3ZnF9 (mp-17229) | 0.4154 | 0.000 | 4 |
Nb2O5 (mp-776896) | 0.7170 | 0.059 | 2 |
As2O5 (mp-555434) | 0.7337 | 0.004 | 2 |
As2O5 (mp-1788) | 0.7017 | 0.000 | 2 |
Cs3Mg3In(PO3)12 (mp-720658) | 0.7357 | 0.006 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Tl_d Ge_d O |
Final Energy/Atom-7.0831 eV |
Corrected Energy-210.9683 eV
-210.9683 eV = -198.3270 eV (uncorrected energy) - 12.6412 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)