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-1.006 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density4.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCdS + SiS2 |
Band Gap1.903 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 MauguinCc [9] |
HallC 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) | <0 0 1> | <0 0 1> | 180.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 271.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 180.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 271.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 271.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 180.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 271.3 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 206.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 180.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 272.0 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 173.9 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 148.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 90.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 90.7 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 103.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 103.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 90.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 206.2 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 148.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 272.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 90.4 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 271.3 |
C (mp-66) | <1 0 0> | <1 0 -1> | 103.1 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 90.4 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 271.3 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 180.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 271.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 -1> | 206.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 271.3 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 271.3 |
Au (mp-81) | <1 1 0> | <1 0 1> | 148.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 1> | 148.9 |
LaF3 (mp-905) | <1 0 0> | <1 0 -1> | 103.1 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 90.4 |
InP (mp-20351) | <1 1 1> | <1 1 -1> | 180.8 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 271.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 180.8 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 271.3 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 -1> | 103.1 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 180.8 |
Cu (mp-30) | <1 1 0> | <1 0 1> | 148.9 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 271.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 -1> | 180.8 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 180.8 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 271.3 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 90.4 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 271.3 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 271.3 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 -1> | 180.8 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 271.3 |
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) |
|||||
---|---|---|---|---|---|
-0.22889 | 0.17681 | 0.10714 | 0.00000 | 0.08087 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.15375 | 0.00000 | 0.19055 |
0.11122 | 0.06887 | -0.22526 | 0.00000 | 0.08882 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.34871 C/m2 |
Crystallographic Direction vmax |
---|
-2.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.92 | 0.00 | -0.10 |
0.00 | 5.80 | 0.00 |
-0.10 | 0.00 | 5.83 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.96 | 0.00 | -0.38 |
0.00 | 11.92 | 0.00 |
-0.38 | 0.00 | 11.31 |
Polycrystalline dielectric constant
εpoly∞
5.85
|
Polycrystalline dielectric constant
εpoly
11.40
|
Refractive Index n2.42 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cd4GeS6 (mp-5151) | 0.1309 | 0.012 | 3 |
Cd4SiSe6 (mp-17791) | 0.1189 | 0.013 | 3 |
Si(Hg2S3)2 (mp-17948) | 0.1125 | 0.013 | 3 |
Cd4GeSe6 (mp-18163) | 0.2160 | 0.018 | 3 |
Si(Hg2Se3)2 (mp-18230) | 0.2189 | 0.017 | 3 |
In2Si(AgSe3)2 (mp-640614) | 0.2789 | 0.009 | 4 |
In2Cu2SiS6 (mp-558055) | 0.3716 | 0.055 | 4 |
In2Si(AgS3)2 (mp-558407) | 0.3297 | 0.006 | 4 |
In2Ag2GeSe6 (mp-505607) | 0.3533 | 0.018 | 4 |
In2Ag2GeS6 (mp-560386) | 0.3702 | 0.010 | 4 |
Si19Te8 (mp-31135) | 0.7018 | 0.036 | 2 |
Sr2AlCr2GaO7 (mvc-312) | 0.7262 | 0.186 | 5 |
Li2PWO4F (mp-25728) | 0.7092 | 0.352 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd Si S |
Final Energy/Atom-3.7226 eV |
Corrected Energy-87.9341 eV
Uncorrected energy = -81.8981 eV
Composition-based energy adjustment (-0.503 eV/atom x 12.0 atoms) = -6.0360 eV
Corrected energy = -87.9341 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)