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-2.406 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. |
Density3.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.173 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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 178.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 222.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 296.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 178.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 311.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 133.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 222.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 222.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 222.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 222.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 311.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 267.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 311.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 222.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 178.0 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 256.5 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 259.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 222.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 222.2 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 222.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 296.2 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 259.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 148.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 311.6 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 222.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 267.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 222.2 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 128.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 44.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 222.2 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 222.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 74.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 311.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 311.6 |
BN (mp-984) | <1 0 1> | <1 0 0> | 296.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 311.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 311.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 44.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 222.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 311.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 133.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 296.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 311.6 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 222.6 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 133.5 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 256.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 311.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 311.6 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 311.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 222.6 |
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 | -0.02894 |
-0.02894 | 0.02894 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.04093 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.24 | 0.00 | 0.00 |
0.00 | 3.24 | 0.00 |
0.00 | 0.00 | 3.74 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.56 | 0.00 | 0.00 |
0.00 | 9.56 | 0.00 |
0.00 | 0.00 | 14.28 |
Polycrystalline dielectric constant
εpoly∞
3.40
|
Polycrystalline dielectric constant
εpoly
11.13
|
Refractive Index n1.85 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaSi4O9 (mp-9478) | 0.2676 | 0.032 | 3 |
MnP2O7 (mp-770531) | 0.6246 | 0.001 | 3 |
BeAlH5 (mp-23720) | 0.6059 | 0.017 | 3 |
CrP2O7 (mp-31698) | 0.6336 | 0.055 | 3 |
CrP2O7 (mp-774434) | 0.6346 | 0.055 | 3 |
BaTi(SiO3)3 (mp-6661) | 0.2916 | 0.000 | 4 |
KTa(GeO3)3 (mp-540631) | 0.1125 | 0.000 | 4 |
RbTa(GeO3)3 (mp-540632) | 0.0283 | 0.000 | 4 |
TaTl(GeO3)3 (mp-540634) | 0.0376 | 0.000 | 4 |
RbBe3ZnF9 (mp-17229) | 0.4077 | 0.000 | 4 |
Nb2O5 (mp-776896) | 0.7251 | 0.059 | 2 |
As2O5 (mp-555434) | 0.7382 | 0.004 | 2 |
As2O5 (mp-1788) | 0.7070 | 0.000 | 2 |
Cs3Mg3In(PO3)12 (mp-720658) | 0.7259 | 0.006 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Nb_pv Ge_d O |
Final Energy/Atom-6.9167 eV |
Corrected Energy-206.0337 eV
Uncorrected energy = -193.6677 eV
Composition-based energy adjustment (-0.687 eV/atom x 18.0 atoms) = -12.3660 eV
Corrected energy = -206.0337 eV
|
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)