material

CdSe

ID:

mp-1070

DOI:

10.17188/1187302


Tags: Cadmoselite Cadmium selenide - HT Cadmium selenide

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
Unknown
Formation Energy / Atom
-0.627 eV

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

Energy Above Hull / Atom
0.001 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
CdSe
Band Gap
0.560 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
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
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

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.

Piezoelectricity

Reference for tensor and properties: Methodology
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 ‖eijmax
0.15706 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Se Cd
Final Energy/Atom
-2.8284 eV
Corrected Energy
-11.3138 eV
-11.3138 eV = -11.3138 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 620418
  • 620420
  • 620423
  • 600840
  • 620425
  • 620427
  • 620429
  • 620432
  • 41491
  • 620438
  • 415784
  • 415785
  • 415786
  • 600366
  • 659134
  • 53953
  • 60630
  • 41825
  • 41826
  • 620435
  • 620414
  • 620415

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)