material

CdTe

ID:

mp-685146

DOI:

10.17188/1284112

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

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
-0.457 eV

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

Energy Above Hull / Atom
0.005 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
5.48 g/cm3

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

Decomposes To
CdTe
Band Gap
0.623 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
Cmc21 [36]
Hall
C 2c 2
Point Group
mm2
Crystal System
orthorhombic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 288.4
AlN (mp-661) <1 0 0> <1 1 0> 142.8
AlN (mp-661) <1 1 0> <1 0 0> 246.6
AlN (mp-661) <1 1 1> <1 0 0> 246.6
AlN (mp-661) <0 0 1> <0 1 0> 252.4
AlN (mp-661) <1 0 1> <1 1 1> 161.9
GaAs (mp-2534) <1 0 0> <0 0 1> 266.8
GaAs (mp-2534) <1 1 1> <0 0 1> 114.3
CeO2 (mp-20194) <1 0 0> <0 1 0> 180.3
CeO2 (mp-20194) <1 1 0> <1 0 0> 123.3
CeO2 (mp-20194) <1 1 1> <1 0 0> 308.2
GaAs (mp-2534) <1 1 0> <1 0 0> 184.9
BaF2 (mp-1029) <1 1 0> <1 0 1> 289.9
GaN (mp-804) <1 0 1> <0 1 0> 180.3
GaN (mp-804) <1 1 0> <0 1 0> 324.5
GaN (mp-804) <0 0 1> <0 0 1> 228.7
GaN (mp-804) <1 0 0> <0 0 1> 152.4
GaN (mp-804) <1 1 1> <0 1 0> 288.4
SiO2 (mp-6930) <1 0 0> <1 0 0> 246.6
SiO2 (mp-6930) <1 0 1> <0 0 1> 343.0
KCl (mp-23193) <1 1 0> <1 0 1> 289.9
DyScO3 (mp-31120) <0 1 0> <1 0 1> 217.4
InAs (mp-20305) <1 1 0> <1 0 1> 217.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 266.8
ZnSe (mp-1190) <1 1 0> <1 0 0> 184.9
ZnSe (mp-1190) <1 1 1> <0 0 1> 114.3
DyScO3 (mp-31120) <0 0 1> <0 1 0> 252.4
DyScO3 (mp-31120) <1 0 0> <1 0 0> 184.9
DyScO3 (mp-31120) <1 1 0> <0 0 1> 190.5
KTaO3 (mp-3614) <1 0 0> <0 1 0> 180.3
KTaO3 (mp-3614) <1 1 0> <1 0 0> 184.9
CdS (mp-672) <0 0 1> <0 0 1> 266.8
CdS (mp-672) <1 0 1> <0 0 1> 228.7
CdS (mp-672) <1 1 1> <0 0 1> 266.8
LiF (mp-1138) <1 0 0> <0 1 0> 180.3
LiF (mp-1138) <1 1 0> <1 0 0> 184.9
Te2W (mp-22693) <0 0 1> <0 1 0> 252.4
Te2W (mp-22693) <1 0 0> <1 1 0> 285.7
YVO4 (mp-19133) <1 0 1> <0 1 1> 209.8
TePb (mp-19717) <1 1 0> <0 0 1> 304.9
YVO4 (mp-19133) <1 0 0> <0 0 1> 266.8
YVO4 (mp-19133) <1 1 1> <1 0 0> 246.6
TePb (mp-19717) <1 0 0> <0 1 0> 216.3
Ag (mp-124) <1 0 0> <0 0 1> 266.8
Ag (mp-124) <1 1 0> <0 0 1> 190.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 266.8
Te2Mo (mp-602) <1 0 1> <1 0 1> 289.9
Te2Mo (mp-602) <1 1 0> <1 1 0> 285.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 228.7
GaSe (mp-1943) <0 0 1> <0 1 0> 252.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
53 28 22 0 0 0
28 53 22 0 0 -0
22 22 61 0 0 -0
0 0 0 11 -0 0
0 0 0 -0 11 0
0 -0 -0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
27.2 -11.8 -5.5 0 0 -0.7
-11.8 27.2 -5.5 0 0 0.7
-5.5 -5.5 20.2 0 0 0.1
0 0 0 91.3 0.4 0
0 0 0 0.4 91.8 0
-0.7 0.7 0.1 0 0 76.4
Shear Modulus GV
13 GPa
Bulk Modulus KV
35 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
35 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
35 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.33

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00025 -0.01234 0.04010 -0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.01234
0.00000 0.00000 0.00000 0.00000 0.04010 -0.00000
Piezoelectric Modulus ‖eijmax
0.04196 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
9.53 0.00 0.00
0.00 9.63 0.00
0.00 0.00 9.63
Dielectric Tensor εij (total)
13.32 0.00 0.00
0.00 11.35 0.00
0.00 0.00 11.35
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.20
Polycrystalline dielectric constant εpoly
(total)
3.20
Refractive Index n
1.79
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
InAgS2 (mp-21459) 0.1337 0.002 3
LiInSe2 (mp-20310) 0.1403 0.001 3
NbZn2N3 (mp-1029422) 0.1365 0.000 3
Zn2SbN3 (mp-1029334) 0.1324 0.000 3
Cu3AsS4 (mp-3345) 0.1075 0.000 3
Li2ZnSnS4 (mp-555186) 0.1364 0.000 4
ZnCu2SnSe4 (mp-1078918) 0.2106 0.000 4
ZnCu2SnS4 (mp-1025500) 0.2079 0.003 4
ZnCu2SnS4 (mp-1079541) 0.2111 0.000 4
MnCu2SiTe4 (mp-1025540) 0.2138 0.057 4
NiI (mp-973936) 0.1732 0.210 2
ZnN (mp-971911) 0.1599 0.473 2
CuI (mp-673245) 0.1375 0.009 2
CrH (mp-24669) 0.1627 0.165 2
NiN (mp-973933) 0.1578 0.307 2
Ge (mp-1007760) 0.1739 0.020 1
Si (mp-165) 0.1696 0.011 1
C (mp-611426) 0.2129 0.144 1
C (mp-47) 0.1724 0.159 1
Ge (mp-1091415) 0.2234 0.022 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

Preparation of CdS from CdCl2 and MA: Aqueous solution containing equal amount of CdCl2 and MA was added NaOH to adjust the pH to 5.74, which was equal to the CdTe NCs solution. After that, the soluti [...]
CdTe nanoparticle-sensitized TiO2 nanotube arrays (CdTe/TiO2 NTAs) were prepared by combining the solgel method with the electrodeposition method by the aid of anodic aluminum oxide template. The mor [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition CdTe.

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: Cd Te
Final Energy/Atom
-2.4860 eV
Corrected Energy
-9.9438 eV
-9.9438 eV = -9.9438 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • Ordering of Disordered Crystal

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)