Final Magnetic Moment0.001 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-1.608 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. |
Density6.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.934 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 MauguinP21/m [11] |
Hall-P 2yb |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 195.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 133.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 187.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 143.1 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 314.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 224.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 273.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 286.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 160.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 80.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 286.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 143.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 133.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 143.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 160.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 133.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 227.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 288.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 234.3 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 117.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 106.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 156.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 80.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 347.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 227.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 320.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 53.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 314.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 269.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 273.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 80.1 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 312.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 160.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 308.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 187.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 133.6 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 246.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 320.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 320.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 213.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 320.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 89.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 260.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 179.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 133.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 320.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 106.9 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 293.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 314.5 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 351.5 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.51 | 0.00 | 0.27 |
0.00 | 4.72 | 0.00 |
0.27 | 0.00 | 4.26 |
Dielectric Tensor εij (total) |
||
---|---|---|
17.60 | 0.00 | -1.97 |
0.00 | 19.44 | 0.00 |
-1.97 | 0.00 | 9.29 |
Polycrystalline dielectric constant
εpoly∞
4.50
|
Polycrystalline dielectric constant
εpoly
15.44
|
Refractive Index n2.12 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Dy2S2O (mp-8324) | 0.7073 | 0.008 | 3 |
Na4MnO4 (mp-776794) | 0.6438 | 0.057 | 3 |
Y2S2O (mp-8869) | 0.7095 | 0.011 | 3 |
Er2S2O (mp-8762) | 0.7103 | 0.013 | 3 |
K3AlTe3 (mp-18378) | 0.6633 | 0.000 | 3 |
Cs2Na3InO4 (mp-504852) | 0.7177 | 0.000 | 4 |
CaBiClO2 (mp-553025) | 0.6046 | 0.000 | 4 |
Cs2Na3TlO4 (mp-562541) | 0.6773 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd Bi Cl O |
Final Energy/Atom-4.5192 eV |
Corrected Energy-48.0012 eV
-48.0012 eV = -45.1921 eV (uncorrected energy) - 2.8092 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)