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-0.482 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.146 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. |
Density6.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCdSe |
Band Gap0.000 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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] |
---|---|---|---|
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 297.3 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 228.9 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 57.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 46.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 33.0 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 228.9 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 186.9 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 57.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 46.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 33.0 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 228.9 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 186.9 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 57.2 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 46.7 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 33.0 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 280.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 228.9 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 140.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 231.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 93.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 228.9 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 231.3 |
C (mp-48) | <0 0 1> | <1 1 0> | 280.3 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 231.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 231.3 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 171.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 140.2 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 140.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 46.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 33.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 165.2 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 93.4 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 66.1 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 66.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 198.2 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 264.3 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 327.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 165.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 264.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 46.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 33.0 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 186.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 165.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 93.4 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 46.7 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 132.2 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 233.6 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 233.6 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 327.1 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 228.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
97 | 40 | 40 | 0 | 0 | 0 |
40 | 97 | 40 | 0 | 0 | 0 |
40 | 40 | 97 | 0 | 0 | 0 |
0 | 0 | 0 | 25 | 0 | 0 |
0 | 0 | 0 | 0 | 25 | 0 |
0 | 0 | 0 | 0 | 0 | 25 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.5 | -3.9 | -3.9 | 0 | 0 | 0 |
-3.9 | 13.5 | -3.9 | 0 | 0 | 0 |
-3.9 | -3.9 | 13.5 | 0 | 0 | 0 |
0 | 0 | 0 | 40.2 | 0 | 0 |
0 | 0 | 0 | 0 | 40.2 | 0 |
0 | 0 | 0 | 0 | 0 | 40.2 |
Shear Modulus GV26 GPa |
Bulk Modulus KV59 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR59 GPa |
Shear Modulus GVRH26 GPa |
Bulk Modulus KVRH59 GPa |
Elastic Anisotropy0.02 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.039 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
LuS (mp-656) | 0.0000 | 0.000 | 2 |
InSb (mp-10149) | 0.0000 | 0.128 | 2 |
TmN (mp-1975) | 0.0000 | 0.000 | 2 |
HoSe (mp-464) | 0.0000 | 0.000 | 2 |
NpBi (mp-22912) | 0.0000 | 0.087 | 2 |
As (mp-10) | 0.0000 | 0.126 | 1 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.393 | 1 |
C (mp-998866) | 0.0000 | 2.763 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 1 |
Explore more synthesis descriptions for materials of composition CdSe.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd Se |
Final Energy/Atom-2.6833 eV |
Corrected Energy-5.3666 eV
-5.3666 eV = -5.3666 eV (uncorrected energy)
|
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)