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-1.643 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. |
Density3.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.779 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
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.
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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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 110.0 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 287.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 225.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 220.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 128.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 165.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 139.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 257.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 290.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 354.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 257.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 220.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 172.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 55.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 275.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 330.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 290.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 257.9 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 330.0 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 57.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 220.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 209.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 220.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 55.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 209.1 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 69.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 290.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 165.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 139.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 165.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 69.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 55.0 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 225.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 110.0 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 290.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 209.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 165.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 69.7 |
BN (mp-984) | <1 0 0> | <0 1 0> | 354.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 354.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 139.4 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 -1> | 230.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 209.1 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 172.7 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 172.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 330.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 165.0 |
Al (mp-134) | <1 1 1> | <1 0 0> | 55.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 225.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 110.0 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.21 | -0.00 | 0.00 |
-0.00 | 3.24 | 0.00 |
0.00 | 0.00 | 3.65 |
Dielectric Tensor εij (total) |
||
---|---|---|
15.53 | 0.00 | -6.37 |
0.00 | 13.33 | -0.00 |
-6.37 | -0.00 | 15.55 |
Polycrystalline dielectric constant
εpoly∞
3.37
|
Polycrystalline dielectric constant
εpoly
14.80
|
Refractive Index n1.84 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr(PIr)2 (mp-15074) | 0.5687 | 0.000 | 3 |
V(FeSe2)2 (mp-675747) | 0.5807 | 0.318 | 3 |
Na2CoS2 (mp-8765) | 0.5717 | 0.149 | 3 |
Ba(ZnSb)2 (mp-14207) | 0.5783 | 0.000 | 3 |
Ba(GaPt)2 (mp-504985) | 0.5448 | 0.000 | 3 |
DyZnPO (mp-549728) | 0.6537 | 0.000 | 4 |
CaBiClO2 (mp-553025) | 0.6617 | 0.000 | 4 |
LiCaAlN2 (mp-1020031) | 0.6506 | 0.000 | 4 |
YZnPO (mp-12509) | 0.6570 | 0.000 | 4 |
Ag2IOF (mp-1079461) | 0.6463 | 0.604 | 4 |
MgSi2 (mp-1073530) | 0.6893 | 0.234 | 2 |
MgSi2 (mp-1073387) | 0.7360 | 0.212 | 2 |
Si (mp-676011) | 0.7273 | 0.445 | 1 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Na_pv Zn O |
Final Energy/Atom-4.0781 eV |
Corrected Energy-43.5287 eV
Uncorrected energy = -40.7807 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Corrected energy = -43.5287 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)