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-0.567 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density5.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiSe2 + CdSe |
Band Gap1.393 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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 198.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 297.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 297.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 297.2 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 198.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 197.7 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 198.2 |
BN (mp-984) | <1 1 0> | <1 0 0> | 99.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 -1> | 197.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 99.1 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 297.2 |
C (mp-66) | <1 1 1> | <1 1 -1> | 197.7 |
LaF3 (mp-905) | <1 0 0> | <1 0 1> | 162.6 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 297.2 |
Si (mp-149) | <1 1 0> | <1 0 0> | 297.2 |
CdSe (mp-2691) | <1 1 1> | <1 1 -1> | 197.7 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 198.2 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 0> | 162.0 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 162.6 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 -1> | 226.6 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 1> | 162.6 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 297.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 99.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 162.6 |
InAs (mp-20305) | <1 1 1> | <1 1 -1> | 197.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 -1> | 197.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 198.2 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 226.6 |
Al (mp-134) | <1 1 1> | <1 1 -1> | 197.7 |
CdTe (mp-406) | <1 0 0> | <1 0 -1> | 226.6 |
SiC (mp-7631) | <1 0 0> | <1 0 -1> | 226.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 -1> | 197.7 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 297.2 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 198.2 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 297.2 |
InSb (mp-20012) | <1 0 0> | <1 0 -1> | 226.6 |
PbSe (mp-2201) | <1 1 1> | <1 1 -1> | 197.7 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 -1> | 226.6 |
Si (mp-149) | <1 0 0> | <1 0 0> | 297.2 |
Si (mp-149) | <1 1 1> | <1 0 0> | 99.1 |
Au (mp-81) | <1 0 0> | <1 0 -1> | 226.6 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 -1> | 226.6 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 -1> | 197.7 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 -1> | 113.3 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 297.2 |
MgF2 (mp-1249) | <1 1 0> | <1 0 -1> | 226.6 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 198.2 |
GaSb (mp-1156) | <1 1 1> | <1 1 -1> | 197.7 |
ZnTe (mp-2176) | <1 1 1> | <1 1 -1> | 197.7 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.20866 | 0.00000 | -0.14405 | 0.00000 | -0.05841 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.18782 | 0.00000 | -0.07800 |
-0.05390 | 0.16941 | -0.09386 | 0.00000 | -0.11026 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.26788 C/m2 |
Crystallographic Direction vmax |
---|
-2.00000 |
1.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
7.34 | 0.00 | 0.18 |
0.00 | 7.15 | 0.00 |
0.18 | 0.00 | 7.17 |
Dielectric Tensor εij (total) |
||
---|---|---|
13.05 | 0.00 | 0.24 |
0.00 | 12.85 | 0.00 |
0.24 | 0.00 | 12.06 |
Polycrystalline dielectric constant
εpoly∞
7.22
|
Polycrystalline dielectric constant
εpoly
12.65
|
Refractive Index n2.69 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cd4GeS6 (mp-5151) | 0.0985 | 0.012 | 3 |
Si(Hg2S3)2 (mp-17948) | 0.1441 | 0.013 | 3 |
Cd4GeSe6 (mp-18163) | 0.1176 | 0.018 | 3 |
Cd4SiS6 (mp-18179) | 0.1189 | 0.007 | 3 |
Si(Hg2Se3)2 (mp-18230) | 0.1411 | 0.017 | 3 |
In2Si(AgSe3)2 (mp-640614) | 0.1990 | 0.009 | 4 |
In2Cu2SiS6 (mp-558055) | 0.3192 | 0.055 | 4 |
In2Si(AgS3)2 (mp-558407) | 0.2853 | 0.006 | 4 |
In2Ag2GeSe6 (mp-505607) | 0.2793 | 0.018 | 4 |
In2Ag2GeS6 (mp-560386) | 0.3259 | 0.010 | 4 |
Si19Te8 (mp-31135) | 0.7061 | 0.036 | 2 |
GeAs2 (mp-17524) | 0.7257 | 0.000 | 2 |
Sr2AlCr2GaO7 (mvc-312) | 0.7336 | 0.186 | 5 |
Li2PWO4F (mp-25728) | 0.7141 | 0.352 | 5 |
Si (mp-644693) | 0.7228 | 0.412 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd Si Se |
Final Energy/Atom-3.2961 eV |
Corrected Energy-78.1784 eV
Uncorrected energy = -72.5144 eV
Composition-based energy adjustment (-0.472 eV/atom x 12.0 atoms) = -5.6640 eV
Corrected energy = -78.1784 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)