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-2.084 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. |
Density3.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.636 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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.
Apply Gaussian smoothing:
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) | <1 0 0> | <0 0 1> | 215.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 149.3 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 248.9 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 204.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 195.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 117.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 117.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 163.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 339.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 204.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 195.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 277.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 92.5 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 248.9 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 298.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 30.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 169.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 156.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 92.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 163.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 327.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 339.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 163.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 92.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 49.8 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 248.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 117.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 123.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 92.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 195.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 257.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 246.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 117.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 117.3 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 122.7 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 248.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 195.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 92.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 195.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 92.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 222.2 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 167.5 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 195.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 222.2 |
Te2W (mp-22693) | <1 1 0> | <1 1 -1> | 113.2 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 156.3 |
YVO4 (mp-19133) | <1 0 0> | <1 1 -1> | 226.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 204.5 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 248.9 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.01656 | 0.01727 | -0.02866 | 0.00000 | -0.46243 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.44836 | 0.00000 | 0.01404 |
-0.69443 | -0.43426 | 1.14007 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.40431 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.01 | 0.00 | 0.00 |
0.00 | 3.12 | 0.00 |
0.00 | 0.00 | 3.08 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.92 | 0.00 | 0.04 |
0.00 | 6.86 | 0.00 |
0.04 | 0.00 | 7.14 |
Polycrystalline dielectric constant
εpoly∞
3.07
|
Polycrystalline dielectric constant
εpoly
6.64
|
Refractive Index n1.75 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiAgF2 (mp-752882) | 0.2437 | 0.051 | 3 |
MgSiN2 (mp-3677) | 0.3067 | 0.000 | 3 |
NaFeO2 (mp-24939) | 0.2211 | 0.050 | 3 |
NaGaO2 (mp-3338) | 0.2023 | 0.000 | 3 |
NaFeO2 (mp-566778) | 0.2271 | 0.050 | 3 |
Na2MgSiO4 (mp-6406) | 0.2317 | 0.000 | 4 |
Li2BeSiO4 (mp-8070) | 0.2732 | 0.000 | 4 |
Na2CoGeO4 (mp-559327) | 0.0665 | 0.000 | 4 |
Na2ZnSiO4 (mp-6391) | 0.2058 | 0.000 | 4 |
ZnAg2GeO4 (mp-15144) | 0.2486 | 0.017 | 4 |
CdP2 (mp-913) | 0.5977 | 0.000 | 2 |
ZnP2 (mp-680550) | 0.6925 | 0.190 | 2 |
CdP2 (mp-402) | 0.7078 | 0.001 | 2 |
ZnP2 (mp-1392) | 0.6950 | 0.004 | 2 |
CdP2 (mp-12112) | 0.5965 | 0.000 | 2 |
Si (mp-16220) | 0.6886 | 0.338 | 1 |
Si (mp-971661) | 0.6650 | 0.080 | 1 |
C (mp-1078845) | 0.7353 | 0.266 | 1 |
Si (mp-1095269) | 0.7037 | 0.094 | 1 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Zn Ge_d O |
Final Energy/Atom-5.2692 eV |
Corrected Energy-89.8031 eV
Uncorrected energy = -84.3071 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Corrected energy = -89.8031 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)