material

CdSe

ID:

mp-2691

DOI:

10.17188/1201260


Tags: Cadmium selenide High pressure experimental phase Cadmium selenide - cubic Cadmium selenide (1/1)

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.627 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
5.30 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
3.580 eV

In 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.

Space Group

Hermann Mauguin
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CsI (mp-614603) <1 0 0> <1 0 0> 0.000 308.8
BN (mp-984) <0 0 1> <1 1 1> 0.001 267.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.002 38.6
GaSb (mp-1156) <1 1 0> <1 1 0> 0.002 54.6
GaSb (mp-1156) <1 1 1> <1 1 1> 0.002 66.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.003 308.8
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.006 66.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.007 66.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.007 154.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.009 38.6
PbSe (mp-2201) <1 1 0> <1 1 0> 0.010 54.6
PbSe (mp-2201) <1 1 1> <1 1 1> 0.010 66.9
AlN (mp-661) <0 0 1> <1 0 0> 0.016 270.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.016 115.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.017 38.6
WS2 (mp-224) <0 0 1> <1 0 0> 0.017 308.8
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.017 308.8
SiC (mp-7631) <1 1 0> <1 1 0> 0.017 163.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.018 54.6
CdS (mp-672) <0 0 1> <1 1 1> 0.022 200.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.023 347.4
C (mp-66) <1 1 0> <1 1 0> 0.023 54.6
GaSe (mp-1943) <0 0 1> <1 1 1> 0.023 200.6
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.023 163.8
C (mp-66) <1 1 1> <1 1 1> 0.023 66.9
Mg (mp-153) <0 0 1> <1 0 0> 0.028 308.8
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.030 218.4
LiF (mp-1138) <1 1 1> <1 1 1> 0.031 200.6
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.031 66.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.032 308.8
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.036 38.6
Ag (mp-124) <1 0 0> <1 0 0> 0.036 154.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.037 193.0
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.039 54.6
Ag (mp-124) <1 1 0> <1 1 0> 0.039 218.4
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.039 66.9
Ag (mp-124) <1 1 1> <1 1 1> 0.040 267.4
Cu (mp-30) <1 0 0> <1 1 0> 0.040 272.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.044 308.8
InAs (mp-20305) <1 0 0> <1 0 0> 0.045 38.6
InAs (mp-20305) <1 1 0> <1 1 0> 0.048 54.6
AlN (mp-661) <1 0 0> <1 0 0> 0.049 347.4
InAs (mp-20305) <1 1 1> <1 1 1> 0.049 66.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.053 193.0
SiC (mp-7631) <1 0 1> <1 0 0> 0.055 193.0
C (mp-48) <0 0 1> <1 1 0> 0.064 272.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.064 347.4
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.078 193.0
InSb (mp-20012) <1 0 0> <1 0 0> 0.079 347.4
BN (mp-984) <1 1 0> <1 1 1> 0.089 66.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
57 39 39 0 0 0
39 57 39 0 0 0
39 39 57 0 0 0
0 0 0 22 0 0
0 0 0 0 22 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
39.7 -16.1 -16.1 0 0 0
-16.1 39.7 -16.1 0 0 0
-16.1 -16.1 39.7 0 0 0
0 0 0 45.7 0 0
0 0 0 0 45.7 0
0 0 0 0 0 45.7
Shear Modulus GV
17 GPa
Bulk Modulus KV
45 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
45 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
45 GPa
Elastic Anisotropy
1.03
Poisson's Ratio
0.35

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
-0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.00000 C/m2
Crystallographic Direction vmax
-0.51832
0.77358
-0.36457

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
8.61 0.00 -0.00
0.00 8.61 -0.00
-0.00 -0.00 8.61
Dielectric Tensor εij (total)
12.59 0.00 -0.00
0.00 12.59 -0.00
-0.00 -0.00 12.59
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.87
Polycrystalline dielectric constant εpoly
(total)
2.87
Refractive Index n
1.69
Potentially ferroelectric?
Unknown

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -2.829 29.968 2.484 7.016
pack_evans_james -2.829 29.970 0.275 3.675
vinet -2.830 29.947 2.535 5.635
tait -2.829 29.946 0.278 5.827
birch_euler -2.829 29.963 0.312 0.692
pourier_tarantola -2.831 29.938 0.048 2.732
birch_lagrange -2.836 29.958 0.181 6.314
murnaghan -2.828 30.003 0.268 3.528
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn3CrS4 (mp-1080726) 0.0175 0.124 3
Zn3CrSe4 (mp-1095028) 0.0124 0.118 3
Zn3CrTe4 (mp-1087545) 0.0105 0.113 3
CdSnSb2 (mp-10063) 0.0250 0.000 3
GaCuS2 (mp-5238) 0.0192 0.001 3
FeCu2GeS4 (mp-917359) 0.0383 0.041 4
CoCu2GeS4 (mp-6498) 0.0382 0.061 4
CoCu2GeS4 (mp-560428) 0.0476 0.061 4
FeCu2GeS4 (mp-22053) 0.0260 0.041 4
FeCu2GeSe4 (mp-1087471) 0.0871 0.038 4
MoN (mp-13034) 0.0000 0.325 2
CuF (mp-10634) 0.0000 0.334 2
PtN (mp-13174) 0.0000 0.936 2
MnS (mp-1783) 0.0000 0.000 2
BeO (mp-1778) 0.0000 0.007 2
Si (mp-149) 0.0000 0.000 1
Sn (mp-117) 0.0000 0.000 1
C (mp-66) 0.0000 0.134 1
Ge (mp-32) 0.0000 0.000 1
Se (mp-12771) 0.0000 0.509 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

A protocol for growing CdSe onto the Ru@RuxOy nanoparticles was developed. Ru@RuxOy nanoparticles were dissolved in 1,2-dichlorobenzene (DCB) and mixed with selenium (Se) powder and oleylamine. Inject [...]
All the reactants and solvents (SD fine chemicals) are of analytical grade and were used without any further purification. In this experiment, CdSe NPs were synthesized by refluxing technique. In this [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition CdSe.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Se Cd
Final Energy/Atom
-2.8295 eV
Corrected Energy
-5.6590 eV
-5.6590 eV = -5.6590 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41528
  • 620439
  • 180931
  • 620421
  • 188385
  • 53954
  • 186011
  • 620436
  • 187310
  • 290010
Submitted by
User remarks:
  • Cadmium selenide
  • High pressure experimental phase

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)