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-1.865 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. |
Density4.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.464 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> | <0 1 0> | 319.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 125.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 230.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 199.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 230.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 290.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 217.5 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 280.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 145.0 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 280.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 279.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 119.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 279.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 -1> | 248.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 159.6 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 248.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 210.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 173.2 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 280.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 280.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 230.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 319.2 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 280.7 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 217.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 230.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 145.0 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 290.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 115.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 57.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 279.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 253.1 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 145.0 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 250.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 57.7 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 279.3 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 279.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 253.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 199.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 217.5 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 217.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 159.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 199.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 319.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 159.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 280.7 |
BN (mp-984) | <1 0 1> | <0 1 1> | 280.0 |
BN (mp-984) | <1 1 1> | <0 1 1> | 280.0 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 288.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 279.3 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 72.5 |
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) |
||
---|---|---|
3.14 | -0.00 | 0.10 |
-0.00 | 3.17 | -0.00 |
0.10 | -0.00 | 4.15 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.88 | -0.00 | 0.81 |
-0.00 | 7.62 | -0.00 |
0.81 | -0.00 | 16.74 |
Polycrystalline dielectric constant
εpoly∞
3.48
|
Polycrystalline dielectric constant
εpoly
11.08
|
Refractive Index n1.87 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Rb2MgO2 (mp-756372) | 0.5687 | 0.005 | 3 |
Cs2CaO2 (mp-753803) | 0.5915 | 0.093 | 3 |
KSbO2 (mp-10417) | 0.3958 | 0.000 | 3 |
RbSbO2 (mp-10418) | 0.2294 | 0.000 | 3 |
CsBiO2 (mp-29506) | 0.4323 | 0.000 | 3 |
TeO2 (mp-561224) | 0.7040 | 0.013 | 2 |
TeO2 (mp-2739) | 0.6642 | 0.011 | 2 |
CeSe2 (mp-1094153) | 0.7086 | 0.680 | 2 |
TeO2 (mp-557) | 0.6646 | 0.011 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Sb O |
Final Energy/Atom-5.2439 eV |
Corrected Energy-44.6993 eV
Uncorrected energy = -41.9513 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Corrected energy = -44.6993 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)