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-0.627 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density5.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCdSe |
Band Gap0.559 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.000 | 66.9 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.001 | 66.9 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 0.005 | 178.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.005 | 66.9 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.005 | 66.9 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.008 | 66.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.012 | 117.0 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 0.016 | 249.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.020 | 50.2 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.021 | 283.6 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 1> | 0.022 | 249.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.024 | 200.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 0.024 | 283.6 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 0.024 | 283.6 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.025 | 66.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.026 | 250.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.028 | 283.6 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 0.033 | 249.7 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.033 | 66.9 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 0.037 | 178.3 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.042 | 66.9 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.042 | 220.6 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.042 | 250.8 |
InP (mp-20351) | <1 0 0> | <1 1 1> | 0.047 | 285.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 0.048 | 220.6 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 0.051 | 285.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.052 | 66.9 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 0.052 | 272.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.053 | 217.4 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 1> | 0.054 | 249.7 |
GaSe (mp-1943) | <1 0 1> | <1 1 0> | 0.055 | 272.9 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.060 | 218.3 |
PbS (mp-21276) | <1 1 1> | <1 0 1> | 0.068 | 249.7 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 0.069 | 250.8 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.069 | 117.0 |
Au (mp-81) | <1 0 0> | <1 1 1> | 0.072 | 228.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.072 | 33.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 0.072 | 272.9 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.075 | 301.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.075 | 220.6 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.076 | 157.5 |
CaCO3 (mp-3953) | <1 0 1> | <0 0 1> | 0.077 | 267.5 |
LaF3 (mp-905) | <0 0 1> | <1 1 0> | 0.078 | 272.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.080 | 117.0 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.080 | 157.5 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 0.083 | 250.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.084 | 157.5 |
PbS (mp-21276) | <1 0 0> | <1 1 1> | 0.089 | 285.4 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 0.092 | 250.8 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 0.094 | 109.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
66 | 36 | 31 | 0 | 0 | 0 |
36 | 66 | 31 | 0 | 0 | 0 |
31 | 31 | 72 | 0 | 0 | 0 |
0 | 0 | 0 | 13 | 0 | 0 |
0 | 0 | 0 | 0 | 13 | 0 |
0 | 0 | 0 | 0 | 0 | 15 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
23.8 | -10.5 | -5.8 | 0 | 0 | 0 |
-10.5 | 23.8 | -5.8 | 0 | 0 | 0 |
-5.8 | -5.8 | 19 | 0 | 0 | 0 |
0 | 0 | 0 | 79 | 0 | 0 |
0 | 0 | 0 | 0 | 79 | 0 |
0 | 0 | 0 | 0 | 0 | 68.5 |
Shear Modulus GV15 GPa |
Bulk Modulus KV44 GPa |
Shear Modulus GR15 GPa |
Bulk Modulus KR44 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH44 GPa |
Elastic Anisotropy0.15 |
Poisson's Ratio0.35 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.06252 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.06252 | 0.00000 | 0.00000 |
-0.11006 | -0.11006 | 0.15706 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.22112 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
8.78 | 0.00 | 0.00 |
0.00 | 8.78 | 0.00 |
0.00 | 0.00 | 8.73 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.41 | 0.00 | 0.00 |
0.00 | 12.41 | 0.00 |
0.00 | 0.00 | 13.01 |
Polycrystalline dielectric constant
εpoly∞
8.76
|
Polycrystalline dielectric constant
εpoly
12.61
|
Refractive Index n2.96 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeSiN2 (mp-7913) | 0.0566 | 0.000 | 3 |
LiInSe2 (mp-20310) | 0.1005 | 0.001 | 3 |
MgSnN2 (mp-1029791) | 0.1358 | 0.000 | 3 |
ZnSnN2 (mp-1029469) | 0.0558 | 0.000 | 3 |
Zn2SbN3 (mp-1029334) | 0.1400 | 0.004 | 3 |
LiCo7O7F (mp-764039) | 0.3014 | 0.061 | 4 |
Li2ZnSnS4 (mp-555186) | 0.1904 | 0.000 | 4 |
ZnGaNO (mp-558481) | 0.2808 | 0.058 | 4 |
ZnGa3N3O (mp-555777) | 0.3105 | 0.025 | 4 |
ZnCu2GeS4 (mp-6408) | 0.3197 | 0.000 | 4 |
LiBr (mp-976280) | 0.0117 | 0.000 | 2 |
LiI (mp-570935) | 0.0086 | 0.000 | 2 |
CaZn (mp-1039123) | 0.0108 | 0.462 | 2 |
MgTe (mp-1039) | 0.0092 | 0.000 | 2 |
YMg (mp-1094902) | 0.0069 | 1.330 | 2 |
Ge (mp-1007760) | 0.0463 | 0.121 | 1 |
Si (mp-165) | 0.0559 | 0.011 | 1 |
C (mp-611426) | 0.2395 | 0.146 | 1 |
C (mp-47) | 0.0639 | 0.162 | 1 |
Ge (mp-1091415) | 0.2508 | 0.008 | 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-2.8279 eV |
Corrected Energy-12.2554 eV
Uncorrected energy = -11.3114 eV
Composition-based energy adjustment (-0.472 eV/atom x 2.0 atoms) = -0.9440 eV
Corrected energy = -12.2554 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)