material

Cd(InTe2)2

ID:

mp-21374

DOI:

10.17188/1196818


Tags: Cadmium diindium telluride

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
-0.386 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
5.42 g/cm3

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

Decomposes To
Stable
Band Gap
0.848 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
I4 [82]
Hall
I 4
Point Group
4
Crystal System
tetragonal

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]
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.004 244.4
C (mp-66) <1 0 0> <0 0 1> 0.010 165.1
MoS2 (mp-1434) <1 0 0> <1 0 1> 0.013 273.6
WS2 (mp-224) <1 0 0> <1 0 1> 0.014 91.2
KCl (mp-23193) <1 0 0> <0 0 1> 0.021 41.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.022 162.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.022 162.6
GaN (mp-804) <0 0 1> <0 0 1> 0.024 288.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.026 82.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.026 230.0
NdGaO3 (mp-3196) <1 1 1> <1 0 1> 0.027 273.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.028 330.2
MoS2 (mp-1434) <1 0 1> <1 0 1> 0.033 273.6
KCl (mp-23193) <1 1 0> <1 1 0> 0.034 115.0
Al (mp-134) <1 0 0> <0 0 1> 0.036 82.5
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.036 162.6
SiC (mp-8062) <1 0 0> <0 0 1> 0.040 330.2
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.042 206.4
Ni (mp-23) <1 0 0> <0 0 1> 0.049 206.4
Cu (mp-30) <1 0 0> <0 0 1> 0.051 206.4
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.054 330.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.064 82.5
BN (mp-984) <1 0 0> <1 0 1> 0.069 273.6
Ni (mp-23) <1 1 0> <0 0 1> 0.070 330.2
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.077 243.9
Mg (mp-153) <0 0 1> <1 0 0> 0.078 243.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.080 162.6
PbS (mp-21276) <1 0 0> <0 0 1> 0.080 330.2
CdS (mp-672) <1 1 1> <0 0 1> 0.082 206.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.085 330.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.085 330.2
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.088 230.0
GaTe (mp-542812) <0 0 1> <1 1 0> 0.088 230.0
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.094 165.1
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.099 244.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.105 162.6
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.106 273.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.107 115.0
BN (mp-984) <1 1 0> <1 0 1> 0.117 273.6
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.121 91.2
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.138 115.0
GaN (mp-804) <1 0 0> <0 0 1> 0.142 206.4
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.146 243.9
C (mp-48) <0 0 1> <0 0 1> 0.150 206.4
Ge (mp-32) <1 0 0> <1 0 0> 0.155 162.6
ZnO (mp-2133) <1 0 0> <0 0 1> 0.155 206.4
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.156 273.6
TePb (mp-19717) <1 1 0> <1 0 1> 0.168 182.4
AlN (mp-661) <0 0 1> <0 0 1> 0.169 206.4
AlN (mp-661) <1 0 1> <0 0 1> 0.169 288.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
30 15 17 -0 0 0
15 30 17 -0 0 -0
17 17 34 0 0 -0
-0 -0 0 17 -0 0
0 0 0 -0 17 0
0 -0 -0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
52.6 -15.8 -18.6 0 0 -0.5
-15.8 52.6 -18.6 0 0 0.5
-18.6 -18.6 48.3 0 0 0
0 0 0 59.4 0 0
0 0 0 0 59.4 0
-0.5 0.5 0 0 0 59.4
Shear Modulus GV
13 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
21 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
0.92
Poisson's Ratio
0.26

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.09251 -0.04431 0.00000
0.00000 0.00000 0.00000 0.04431 -0.09251 0.00000
-0.04126 0.04126 0.00000 0.00000 0.00000 -0.11834
Piezoelectric Modulus ‖eijmax
0.06697 C/m2
Crystallographic Direction vmax
1.00000
0.60000
0.80000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: Cd In_d Te
Final Energy/Atom
-3.0899 eV
Corrected Energy
-21.6294 eV
-21.6294 eV = -21.6294 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 25651

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)